#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/66/7016607.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7016607
loop_
_publ_author_name
'Zhang, Ya-Ping'
'Zhang, Xu'
'Mu, Wen-Qin'
'Luo, Wen'
'Bian, Guo-Qing'
'Zhu, Qin-Yu'
'Dai, Jie'
_publ_section_title
;
 Indium sulfide clusters integrated with 2,2'-bipyridine complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9746
_journal_page_last               9751
_journal_paper_doi               10.1039/c1dt10153f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C286 H275 In40 N59 Ni7 O11 S74'
_chemical_formula_weight         12090.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.042(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   31.983(2)
_cell_length_b                   20.9749(14)
_cell_length_c                   35.380(2)
_cell_measurement_reflns_used    52617
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     23719(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.1446
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57632
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.543
_exptl_absorpt_correction_T_max  0.7851
_exptl_absorpt_correction_T_min  0.3629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             11664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.084
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1830
_refine_ls_number_reflns         36115
_refine_ls_number_restraints     1030
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0010P)²+240.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                24980
_reflns_number_total             36115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10153f.txt
_cod_data_source_block           Mb-InS-3
_cod_original_sg_symbol_Hall     'C 2y '
_cod_original_sg_symbol_H-M      'C 2 '
_cod_database_code               7016607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
In1 In -0.25498(5) -0.09396(8) 0.15717(4) 0.0555(4) Uani 1 1 d .
In2 In -0.34660(5) -0.20958(7) 0.16899(4) 0.0486(4) Uani 1 1 d .
In3 In -0.35739(5) -0.05132(7) 0.10037(4) 0.0501(4) Uani 1 1 d .
In4 In -0.34461(4) -0.03334(7) 0.21679(4) 0.0448(4) Uani 1 1 d .
In5 In -0.44573(5) -0.31532(7) 0.17711(4) 0.0464(4) Uani 1 1 d .
In6 In -0.45765(5) -0.16668(7) 0.11220(4) 0.0492(4) Uani 1 1 d .
In7 In -0.44515(5) -0.14862(7) 0.22764(4) 0.0432(4) Uani 1 1 d .
In8 In -0.46588(5) -0.01371(7) 0.05119(4) 0.0476(4) Uani 1 1 d .
In9 In -0.45514(4) 0.00995(7) 0.16106(4) 0.0423(3) Uani 1 1 d .
In10 In -0.44297(4) 0.02372(6) 0.26992(4) 0.0399(3) Uani 1 1 d .
In11 In -0.25316(4) 0.41247(7) 0.35900(4) 0.0487(4) Uani 1 1 d .
In12 In -0.34419(4) 0.29484(7) 0.34599(4) 0.0466(4) Uani 1 1 d .
In13 In -0.34516(4) 0.47034(7) 0.29476(4) 0.0452(4) Uani 1 1 d .
In14 In -0.35441(4) 0.45685(7) 0.41213(4) 0.0437(4) Uani 1 1 d .
In15 In -0.44155(4) 0.18551(7) 0.33076(4) 0.0407(3) Uani 1 1 d .
In16 In -0.44455(4) 0.35019(7) 0.27967(4) 0.0420(3) Uani 1 1 d .
In17 In -0.45245(4) 0.33578(6) 0.39542(4) 0.0411(3) Uani 1 1 d .
In18 In -0.44425(4) 0.52260(6) 0.23513(4) 0.0423(3) Uani 1 1 d .
In19 In -0.45558(4) 0.50987(7) 0.34460(4) 0.0409(3) Uani 1 1 d .
In20 In -0.46256(4) 0.49207(6) 0.45313(4) 0.0403(3) Uani 1 1 d .
Ni1 Ni -0.62705(8) 0.66237(12) 0.33494(8) 0.0476(7) Uani 1 1 d .
Ni2 Ni 0.12922(9) 0.65893(14) 0.82602(9) 0.0599(8) Uani 1 1 d D
Ni3 Ni -0.19899(8) -0.25864(14) 0.38445(8) 0.0511(7) Uani 1 1 d .
Ni4 Ni 0.5000 -0.10033(17) 0.5000 0.0433(9) Uani 1 2 d S
S1 S -0.17877(18) -0.0816(4) 0.1482(2) 0.082(2) Uani 1 1 d .
S2 S -0.27127(18) -0.2074(3) 0.16439(19) 0.0660(17) Uani 1 1 d .
S3 S -0.28191(19) -0.0446(3) 0.09816(17) 0.0678(18) Uani 1 1 d .
S4 S -0.26904(15) -0.0363(3) 0.21608(17) 0.0584(16) Uani 1 1 d .
S5 S -0.36901(17) -0.3173(3) 0.18180(17) 0.0605(16) Uani 1 1 d .
S6 S -0.37911(17) -0.1643(3) 0.10954(14) 0.0498(14) Uani 1 1 d .
S7 S -0.36704(16) -0.1472(3) 0.22583(15) 0.0487(13) Uani 1 1 d .
S8 S -0.38997(18) -0.0088(3) 0.04254(16) 0.0645(17) Uani 1 1 d .
S9 S -0.37717(16) 0.0116(3) 0.15737(14) 0.0476(13) Uani 1 1 d .
S10 S -0.36704(17) 0.0357(3) 0.26672(17) 0.0570(15) Uani 1 1 d .
S11 S -0.4767(2) -0.2773(3) 0.11720(15) 0.0608(17) Uani 1 1 d .
S12 S -0.47154(16) -0.2561(2) 0.23216(14) 0.0456(13) Uani 1 1 d .
S13 S -0.4921(2) -0.1225(3) 0.05735(16) 0.0615(17) Uani 1 1 d .
S14 S -0.47821(16) -0.1025(2) 0.16838(14) 0.0461(13) Uani 1 1 d .
S15 S -0.46283(17) -0.0872(3) 0.28286(14) 0.0515(14) Uani 1 1 d .
S16 S -0.5000 0.0453(4) 0.0000 0.072(3) Uani 1 2 d S
S17 S -0.48315(18) 0.0564(3) 0.10380(15) 0.0562(15) Uani 1 1 d .
S18 S -0.48011(17) 0.0691(3) 0.21410(14) 0.0507(14) Uani 1 1 d .
S19 S -0.46809(17) 0.0771(2) 0.32608(15) 0.0463(13) Uani 1 1 d .
S20 S -0.17655(17) 0.4200(3) 0.3645(2) 0.075(2) Uani 1 1 d .
S21 S -0.26881(16) 0.2992(2) 0.35220(17) 0.0515(14) Uani 1 1 d .
S22 S -0.26983(16) 0.4688(3) 0.30000(17) 0.0662(18) Uani 1 1 d .
S23 S -0.27867(16) 0.4611(3) 0.41722(16) 0.0605(16) Uani 1 1 d .
S24 S -0.36557(15) 0.1853(3) 0.33818(19) 0.0607(17) Uani 1 1 d .
S25 S -0.36667(15) 0.3562(3) 0.28716(15) 0.0480(13) Uani 1 1 d .
S26 S -0.37544(15) 0.3423(2) 0.40311(15) 0.0455(13) Uani 1 1 d .
S27 S -0.36725(16) 0.5378(2) 0.24309(15) 0.0493(14) Uani 1 1 d .
S28 S -0.37688(15) 0.5153(2) 0.35253(14) 0.0436(12) Uani 1 1 d .
S29 S -0.38611(16) 0.5011(3) 0.46650(15) 0.0530(14) Uani 1 1 d .
S30 S -0.46687(16) 0.2410(2) 0.27336(14) 0.0441(13) Uani 1 1 d .
S31 S -0.47109(17) 0.2252(2) 0.38987(15) 0.0484(14) Uani 1 1 d .
S32 S -0.46246(18) 0.4101(3) 0.22376(15) 0.0539(15) Uani 1 1 d .
S33 S -0.47714(15) 0.3952(2) 0.33738(13) 0.0387(11) Uani 1 1 d .
S34 S -0.48607(16) 0.3805(2) 0.44845(14) 0.0418(12) Uani 1 1 d .
S35 S -0.4729(2) 0.5769(3) 0.17928(16) 0.0605(17) Uani 1 1 d .
S36 S -0.47946(17) 0.5690(3) 0.29004(15) 0.0494(14) Uani 1 1 d .
S37 S -0.48110(18) 0.5608(2) 0.39895(16) 0.0537(15) Uani 1 1 d .
S38 S -0.5000 0.5510(4) 0.5000 0.059(2) Uani 1 2 d S
N4 N -0.5684(4) 0.7074(8) 0.3342(5) 0.051(5) Uani 1 1 d U
N6 N -0.6075(5) 0.5842(9) 0.3655(6) 0.059(5) Uani 1 1 d U
N7 N 0.0724(5) 0.6977(8) 0.8287(5) 0.055(4) Uani 1 1 d U
N8 N 0.1379(6) 0.7446(9) 0.7982(5) 0.066(5) Uani 1 1 d U
N10 N 0.1916(5) 0.6241(11) 0.8208(6) 0.086(6) Uani 1 1 d DU
N13 N -0.1653(6) -0.2215(10) 0.4273(5) 0.066(5) Uani 1 1 d U
N14 N -0.1436(5) -0.2499(8) 0.3598(5) 0.049(5) Uani 1 1 d .
N16 N -0.2330(5) -0.2889(9) 0.3353(5) 0.061(5) Uani 1 1 d U
N17 N -0.2509(5) -0.2793(9) 0.4171(5) 0.050(5) Uani 1 1 d .
N18 N -0.1845(5) -0.3507(8) 0.4023(4) 0.052(5) Uani 1 1 d .
N19 N 0.5274(5) -0.0906(7) 0.5549(4) 0.054(5) Uani 1 1 d .
N21 N 0.5340(4) -0.1767(7) 0.4782(3) 0.025(3) Uani 1 1 d .
N1 N -0.6860(5) 0.6293(9) 0.3263(5) 0.062(5) Uani 1 1 d U
C1 C -0.7172(6) 0.6415(9) 0.3510(6) 0.049(5) Uani 1 1 d U
H1 H -0.7102 0.6598 0.3746 0.059 Uiso 1 1 calc R
C2 C -0.7635(6) 0.6260(11) 0.3409(7) 0.068(7) Uani 1 1 d U
H2 H -0.7851 0.6314 0.3579 0.082 Uiso 1 1 calc R
C3 C -0.7696(7) 0.6047(11) 0.3066(8) 0.070(6) Uani 1 1 d U
H3 H -0.7976 0.5984 0.2984 0.084 Uiso 1 1 calc R
C4 C -0.7369(8) 0.5892(12) 0.2790(8) 0.081(7) Uani 1 1 d U
H4 H -0.7426 0.5731 0.2545 0.097 Uiso 1 1 calc R
C5 C -0.6964(7) 0.6020(11) 0.2942(7) 0.068(7) Uani 1 1 d U
N2 N -0.6215(6) 0.6176(9) 0.2832(5) 0.065(5) Uani 1 1 d U
C6 C -0.5874(8) 0.6136(11) 0.2620(7) 0.069(5) Uani 1 1 d U
H6 H -0.5625 0.6318 0.2718 0.083 Uiso 1 1 calc R
C7 C -0.5865(9) 0.5856(13) 0.2278(8) 0.089(6) Uani 1 1 d U
H7 H -0.5617 0.5862 0.2142 0.107 Uiso 1 1 calc R
C8 C -0.6219(10) 0.5559(15) 0.2125(9) 0.107(8) Uani 1 1 d U
H8 H -0.6215 0.5327 0.1899 0.129 Uiso 1 1 calc R
C9 C -0.6587(10) 0.5627(14) 0.2332(9) 0.105(10) Uani 1 1 d U
H9 H -0.6840 0.5475 0.2223 0.126 Uiso 1 1 calc R
C10 C -0.6594(8) 0.5915(12) 0.2697(8) 0.073(7) Uani 1 1 d U
N3 N -0.6431(5) 0.7478(8) 0.3093(5) 0.056(5) Uani 1 1 d U
C11 C -0.6793(7) 0.7686(11) 0.2944(6) 0.067(6) Uani 1 1 d U
H11 H -0.7032 0.7432 0.2969 0.080 Uiso 1 1 calc R
C12 C -0.6834(8) 0.8302(13) 0.2742(7) 0.078(6) Uani 1 1 d U
H12 H -0.7099 0.8454 0.2660 0.094 Uiso 1 1 calc R
C13 C -0.6507(8) 0.8621(11) 0.2681(6) 0.066(6) Uani 1 1 d U
H13 H -0.6533 0.8994 0.2536 0.079 Uiso 1 1 calc R
C14 C -0.6111(8) 0.8443(13) 0.2820(7) 0.080(8) Uani 1 1 d U
H14 H -0.5874 0.8695 0.2780 0.096 Uiso 1 1 calc R
C15 C -0.6084(7) 0.7845(11) 0.3033(6) 0.062(6) Uani 1 1 d U
C16 C -0.5336(6) 0.6822(10) 0.3521(6) 0.059(6) Uani 1 1 d U
H16 H -0.5356 0.6441 0.3659 0.071 Uiso 1 1 calc R
C17 C -0.4957(5) 0.7123(9) 0.3498(6) 0.047(5) Uani 1 1 d U
H17 H -0.4709 0.6934 0.3593 0.056 Uiso 1 1 calc R
C18 C -0.4957(6) 0.7741(9) 0.3323(6) 0.053(5) Uani 1 1 d U
H18 H -0.4709 0.7979 0.3309 0.063 Uiso 1 1 calc R
C19 C -0.5301(6) 0.7956(9) 0.3186(6) 0.056(5) Uani 1 1 d U
H19 H -0.5300 0.8371 0.3085 0.067 Uiso 1 1 calc R
C20 C -0.5679(6) 0.7631(10) 0.3172(6) 0.047(5) Uani 1 1 d U
N5 N -0.6329(5) 0.6903(9) 0.3898(4) 0.048(4) Uani 1 1 d U
C21 C -0.6502(7) 0.7494(11) 0.4006(6) 0.061(6) Uani 1 1 d U
H21 H -0.6646 0.7750 0.3826 0.073 Uiso 1 1 calc R
C22 C -0.6458(8) 0.7694(13) 0.4381(7) 0.080(6) Uani 1 1 d U
H22 H -0.6553 0.8098 0.4455 0.096 Uiso 1 1 calc R
C23 C -0.6269(9) 0.7282(15) 0.4643(9) 0.099(7) Uani 1 1 d U
H23 H -0.6229 0.7412 0.4896 0.119 Uiso 1 1 calc R
C24 C -0.6145(9) 0.6712(15) 0.4540(9) 0.098(8) Uani 1 1 d U
H24 H -0.6035 0.6427 0.4723 0.118 Uiso 1 1 calc R
C25 C -0.6176(6) 0.6527(11) 0.4162(7) 0.056(6) Uani 1 1 d U
C26 C -0.5961(7) 0.5258(13) 0.3519(8) 0.076(6) Uani 1 1 d U
H26 H -0.5958 0.5183 0.3257 0.091 Uiso 1 1 calc R
C27 C -0.5847(6) 0.4761(12) 0.3783(8) 0.071(7) Uani 1 1 d U
H27 H -0.5766 0.4360 0.3692 0.085 Uiso 1 1 calc R
C28 C -0.5852(8) 0.4861(14) 0.4166(8) 0.086(8) Uani 1 1 d U
H28 H -0.5806 0.4519 0.4334 0.104 Uiso 1 1 calc R
C29 C -0.5919(8) 0.5409(13) 0.4291(8) 0.081(8) Uani 1 1 d U
H29 H -0.5885 0.5481 0.4552 0.097 Uiso 1 1 calc R
C30 C -0.6048(6) 0.5942(12) 0.4046(7) 0.064(7) Uani 1 1 d U
C31 C 0.0379(8) 0.6797(13) 0.8423(7) 0.076(6) Uani 1 1 d U
H31 H 0.0391 0.6376 0.8513 0.092 Uiso 1 1 calc R
C32 C 0.0013(6) 0.7058(12) 0.8468(7) 0.074(6) Uani 1 1 d U
H32 H -0.0201 0.6855 0.8598 0.088 Uiso 1 1 calc R
C33 C -0.0037(7) 0.7712(12) 0.8296(7) 0.073(6) Uani 1 1 d U
H33 H -0.0287 0.7948 0.8287 0.088 Uiso 1 1 calc R
C34 C 0.0322(8) 0.7908(12) 0.8160(7) 0.076(7) Uani 1 1 d U
H34 H 0.0322 0.8337 0.8082 0.091 Uiso 1 1 calc R
C35 C 0.0697(7) 0.7593(10) 0.8112(7) 0.060(6) Uani 1 1 d U
C36 C 0.1763(6) 0.7627(10) 0.7832(6) 0.060(6) Uani 1 1 d D
H36 H 0.2001 0.7363 0.7845 0.072 Uiso 1 1 calc R
C37 C 0.1763(10) 0.8238(11) 0.7658(7) 0.087(9) Uani 1 1 d DU
H37 H 0.2027 0.8411 0.7609 0.105 Uiso 1 1 calc R
C38 C 0.1440(9) 0.8586(14) 0.7560(7) 0.096(10) Uani 1 1 d D
H38 H 0.1448 0.8916 0.7381 0.115 Uiso 1 1 calc R
C39 C 0.1079(8) 0.8416(11) 0.7752(6) 0.079(8) Uani 1 1 d D
H39 H 0.0853 0.8701 0.7760 0.095 Uiso 1 1 calc R
C40 C 0.1056(7) 0.7822(11) 0.7931(6) 0.056(5) Uani 1 1 d U
N9 N 0.1183(6) 0.6091(9) 0.7763(6) 0.073(5) Uani 1 1 d U
C41 C 0.0831(8) 0.6061(12) 0.7510(8) 0.076(6) Uani 1 1 d U
H41 H 0.0575 0.6228 0.7588 0.091 Uiso 1 1 calc R
C42 C 0.0847(9) 0.5819(15) 0.7187(7) 0.093(8) Uani 1 1 d U
H42 H 0.0603 0.5837 0.7031 0.112 Uiso 1 1 calc R
C43 C 0.1169(10) 0.5549(15) 0.7049(9) 0.105(8) Uani 1 1 d U
H43 H 0.1156 0.5386 0.6801 0.125 Uiso 1 1 calc R
C44 C 0.1535(9) 0.5500(13) 0.7270(8) 0.088(8) Uani 1 1 d U
H44 H 0.1765 0.5270 0.7183 0.105 Uiso 1 1 calc R
C45 C 0.1555(8) 0.5785(12) 0.7607(8) 0.077(6) Uani 1 1 d U
C46 C 0.2223(10) 0.6287(15) 0.8452(9) 0.108(8) Uani 1 1 d U
H46 H 0.2202 0.6481 0.8690 0.129 Uiso 1 1 calc R
C47 C 0.2599(11) 0.6011(16) 0.8324(10) 0.114(8) Uani 1 1 d U
H47 H 0.2855 0.6134 0.8441 0.137 Uiso 1 1 calc R
C48 C 0.2602(10) 0.5643(17) 0.8082(10) 0.115(9) Uani 1 1 d U
H48 H 0.2854 0.5412 0.8071 0.138 Uiso 1 1 calc R
C49 C 0.2285(9) 0.5465(13) 0.7784(8) 0.093(9) Uani 1 1 d U
H49 H 0.2305 0.5181 0.7579 0.112 Uiso 1 1 calc R
C50 C 0.1946(8) 0.5842(14) 0.7894(8) 0.086(7) Uani 1 1 d U
N11 N 0.1147(5) 0.5847(9) 0.8608(6) 0.065(5) Uani 1 1 d U
C51 C 0.0998(7) 0.5278(13) 0.8518(8) 0.084(7) Uani 1 1 d U
H51 H 0.0994 0.5171 0.8260 0.101 Uiso 1 1 calc R
C52 C 0.0836(7) 0.4789(12) 0.8776(11) 0.091(10) Uani 1 1 d .
H52 H 0.0737 0.4390 0.8693 0.109 Uiso 1 1 calc R
C53 C 0.0846(9) 0.4975(18) 0.9149(10) 0.108(12) Uani 1 1 d .
H53 H 0.0735 0.4698 0.9329 0.130 Uiso 1 1 calc R
C54 C 0.1020(10) 0.5587(19) 0.9278(9) 0.113(11) Uani 1 1 d U
H54 H 0.1025 0.5719 0.9532 0.136 Uiso 1 1 calc R
C55 C 0.1170(7) 0.5938(12) 0.8999(8) 0.068(7) Uani 1 1 d U
N12 N 0.1428(7) 0.6921(13) 0.8768(7) 0.103(7) Uani 1 1 d DU
C56 C 0.1617(8) 0.7446(17) 0.8840(11) 0.155(11) Uani 1 1 d DU
H56 H 0.1681 0.7667 0.8618 0.186 Uiso 1 1 calc R
C57 C 0.1761(11) 0.780(2) 0.9188(10) 0.181(10) Uani 1 1 d DU
H57 H 0.1889 0.8197 0.9227 0.217 Uiso 1 1 calc R
C58 C 0.1627(12) 0.7284(18) 0.9454(12) 0.183(10) Uani 1 1 d DU
H58 H 0.1759 0.7355 0.9693 0.220 Uiso 1 1 calc R
C59 C 0.1359(12) 0.6698(19) 0.9478(10) 0.163(9) Uani 1 1 d DU
H59 H 0.1255 0.6469 0.9683 0.196 Uiso 1 1 calc R
C60 C 0.1317(10) 0.6610(17) 0.9056(9) 0.125(8) Uani 1 1 d DU
C61 C -0.1779(7) -0.2102(13) 0.4626(7) 0.078(7) Uani 1 1 d U
H61 H -0.2051 -0.2233 0.4680 0.094 Uiso 1 1 calc R
C62 C -0.1542(6) -0.1804(11) 0.4929(7) 0.070(6) Uani 1 1 d DU
H62 H -0.1648 -0.1729 0.5170 0.084 Uiso 1 1 calc R
C63 C -0.1139(6) -0.1638(10) 0.4827(6) 0.065(7) Uani 1 1 d DU
H63 H -0.0962 -0.1472 0.5021 0.078 Uiso 1 1 calc R
C64 C -0.0974(7) -0.1689(10) 0.4481(6) 0.061(6) Uani 1 1 d DU
H64 H -0.0713 -0.1519 0.4419 0.073 Uiso 1 1 calc R
C65 C -0.1259(7) -0.2052(11) 0.4203(6) 0.061(6) Uani 1 1 d DU
C66 C -0.1345(8) -0.2609(10) 0.3252(7) 0.062(7) Uani 1 1 d .
H66 H -0.1559 -0.2752 0.3083 0.074 Uiso 1 1 calc R
C67 C -0.0933(9) -0.2526(12) 0.3110(8) 0.080(8) Uani 1 1 d .
H67 H -0.0863 -0.2658 0.2867 0.095 Uiso 1 1 calc R
C68 C -0.0655(7) -0.2247(11) 0.3349(8) 0.067(6) Uani 1 1 d U
H68 H -0.0382 -0.2180 0.3267 0.080 Uiso 1 1 calc R
C69 C -0.0738(6) -0.2066(11) 0.3683(7) 0.062(6) Uani 1 1 d U
H69 H -0.0536 -0.1858 0.3838 0.075 Uiso 1 1 calc R
C70 C -0.1116(7) -0.2179(10) 0.3802(6) 0.061(6) Uani 1 1 d DU
N15 N -0.2210(7) -0.1738(9) 0.3634(6) 0.076(6) Uani 1 1 d U
C71 C -0.2109(8) -0.1119(12) 0.3771(8) 0.082(6) Uani 1 1 d U
H71 H -0.1958 -0.1098 0.4003 0.098 Uiso 1 1 calc R
C72 C -0.2205(9) -0.0565(14) 0.3608(8) 0.097(7) Uani 1 1 d U
H72 H -0.2134 -0.0160 0.3704 0.117 Uiso 1 1 calc R
C73 C -0.2448(10) -0.0694(16) 0.3237(9) 0.111(7) Uani 1 1 d U
H73 H -0.2513 -0.0328 0.3094 0.133 Uiso 1 1 calc R
C74 C -0.2584(10) -0.1236(14) 0.3084(9) 0.104(8) Uani 1 1 d U
H74 H -0.2759 -0.1271 0.2865 0.124 Uiso 1 1 calc R
C75 C -0.2428(7) -0.1738(10) 0.3294(7) 0.064(7) Uani 1 1 d DU
C76 C -0.2392(7) -0.3452(11) 0.3233(6) 0.060(6) Uani 1 1 d U
H76 H -0.2268 -0.3788 0.3373 0.072 Uiso 1 1 calc R
C77 C -0.2637(8) -0.3611(15) 0.2901(8) 0.090(9) Uani 1 1 d .
H77 H -0.2702 -0.4038 0.2841 0.108 Uiso 1 1 calc R
C78 C -0.2774(7) -0.3121(16) 0.2672(7) 0.081(8) Uani 1 1 d .
H78 H -0.2927 -0.3214 0.2447 0.097 Uiso 1 1 calc R
C79 C -0.2686(7) -0.2454(12) 0.2771(7) 0.069(7) Uani 1 1 d U
H79 H -0.2747 -0.2109 0.2609 0.083 Uiso 1 1 calc R
C80 C -0.2495(9) -0.2385(11) 0.3141(8) 0.083(8) Uani 1 1 d DU
C81 C -0.2803(6) -0.2419(12) 0.4211(6) 0.060(6) Uani 1 1 d U
H81 H -0.2772 -0.1992 0.4134 0.072 Uiso 1 1 calc R
C82 C -0.3195(8) -0.2619(13) 0.4372(7) 0.077(7) Uani 1 1 d U
H82 H -0.3419 -0.2334 0.4398 0.092 Uiso 1 1 calc R
C83 C -0.3222(7) -0.3249(10) 0.4485(6) 0.063(6) Uani 1 1 d DU
H83 H -0.3459 -0.3411 0.4602 0.076 Uiso 1 1 calc R
C84 C -0.2854(7) -0.3651(12) 0.4411(7) 0.074(6) Uani 1 1 d DU
H84 H -0.2874 -0.4091 0.4457 0.089 Uiso 1 1 calc R
C85 C -0.2506(6) -0.3435(11) 0.4288(6) 0.049(5) Uani 1 1 d U
C86 C -0.1492(7) -0.3794(11) 0.4006(7) 0.066(7) Uani 1 1 d U
H86 H -0.1280 -0.3613 0.3863 0.080 Uiso 1 1 calc R
C87 C -0.1412(8) -0.4390(9) 0.4201(6) 0.056(6) Uani 1 1 d U
H87 H -0.1165 -0.4616 0.4159 0.067 Uiso 1 1 calc R
C88 C -0.1674(6) -0.4613(10) 0.4431(7) 0.055(6) Uani 1 1 d U
H88 H -0.1607 -0.4977 0.4576 0.065 Uiso 1 1 calc R
C89 C -0.2036(8) -0.4333(10) 0.4464(6) 0.068(7) Uani 1 1 d U
H89 H -0.2233 -0.4520 0.4620 0.081 Uiso 1 1 calc R
C90 C -0.2138(7) -0.3779(10) 0.4279(5) 0.049(6) Uani 1 1 d .
C91 C 0.5600(7) -0.1233(12) 0.5701(7) 0.071(7) Uani 1 1 d U
H91 H 0.5744 -0.1504 0.5540 0.086 Uiso 1 1 calc R
C92 C 0.5734(7) -0.1206(9) 0.6058(6) 0.051(6) Uani 1 1 d .
H92 H 0.5940 -0.1480 0.6161 0.061 Uiso 1 1 calc R
C93 C 0.5553(7) -0.0760(12) 0.6258(6) 0.069(7) Uani 1 1 d U
H93 H 0.5649 -0.0703 0.6510 0.082 Uiso 1 1 calc R
C94 C 0.5262(7) -0.0407(12) 0.6134(6) 0.069(7) Uani 1 1 d U
H94 H 0.5158 -0.0084 0.6290 0.083 Uiso 1 1 calc R
C95 C 0.5096(5) -0.0484(9) 0.5780(5) 0.040(5) Uani 1 1 d U
N20 N 0.5360(5) -0.0340(8) 0.4767(4) 0.051(4) Uani 1 1 d DU
C96 C 0.5727(7) -0.0065(13) 0.4952(7) 0.078(6) Uani 1 1 d U
H96 H 0.5823 -0.0222 0.5189 0.093 Uiso 1 1 calc R
C97 C 0.5946(8) 0.0452(13) 0.4776(6) 0.082(7) Uani 1 1 d DU
H97 H 0.6177 0.0658 0.4894 0.099 Uiso 1 1 calc R
C98 C 0.5780(8) 0.0629(13) 0.4399(6) 0.083(7) Uani 1 1 d DU
H98 H 0.5912 0.0967 0.4275 0.099 Uiso 1 1 calc R
C99 C 0.5464(7) 0.0356(11) 0.4221(6) 0.073(6) Uani 1 1 d U
H99 H 0.5402 0.0453 0.3966 0.088 Uiso 1 1 calc R
C100 C 0.5226(7) -0.0065(12) 0.4403(6) 0.074(7) Uani 1 1 d DU
C101 C 0.5616(6) -0.1728(11) 0.4508(6) 0.061(6) Uani 1 1 d U
H101 H 0.5731 -0.1331 0.4445 0.074 Uiso 1 1 calc R
C102 C 0.5741(7) -0.2307(10) 0.4306(6) 0.061(6) Uani 1 1 d U
H102 H 0.5943 -0.2286 0.4120 0.073 Uiso 1 1 calc R
C103 C 0.5562(8) -0.2869(10) 0.4391(7) 0.070(6) Uani 1 1 d U
H103 H 0.5631 -0.3231 0.4250 0.084 Uiso 1 1 calc R
C104 C 0.5280(7) -0.2939(10) 0.4678(6) 0.063(5) Uani 1 1 d U
H104 H 0.5182 -0.3340 0.4753 0.075 Uiso 1 1 calc R
C105 C 0.5155(6) -0.2393(9) 0.4844(5) 0.058(5) Uani 1 1 d DU
O1 O 0.6105(5) -0.3273(9) 0.3638(4) 0.073(5) Uani 1 1 d U
H1A H 0.5892 -0.3357 0.3506 0.110 Uiso 1 1 calc R
C116 C 0.6433(7) -0.3122(13) 0.3403(6) 0.071(7) Uani 1 1 d .
H11A H 0.6583 -0.3506 0.3329 0.086 Uiso 1 1 calc R
H11B H 0.6630 -0.2827 0.3529 0.086 Uiso 1 1 calc R
C117 C 0.6203(6) -0.2792(11) 0.3042(6) 0.067(7) Uani 1 1 d U
H11C H 0.6006 -0.2469 0.3126 0.080 Uiso 1 1 calc R
H11D H 0.6411 -0.2580 0.2888 0.080 Uiso 1 1 calc R
N24 N 0.5989(5) -0.3258(7) 0.2824(4) 0.048(4) Uani 1 1 d U
H24A H 0.5995 -0.3655 0.2895 0.058 Uiso 1 1 calc R
H24B H 0.5849 -0.3148 0.2619 0.058 Uiso 1 1 calc R
N22 N -0.2490(7) -0.5449(12) 0.5457(7) 0.115(7) Uani 1 1 d DU
C106 C -0.2913(10) -0.5158(16) 0.5319(9) 0.124(9) Uani 1 1 d DU
H106 H -0.3142 -0.5418 0.5250 0.149 Uiso 1 1 calc R
C107 C -0.2938(11) -0.4521(13) 0.5303(9) 0.121(8) Uani 1 1 d DU
H107 H -0.3154 -0.4344 0.5149 0.146 Uiso 1 1 calc R
C108 C -0.2677(9) -0.4114(16) 0.5492(8) 0.113(8) Uani 1 1 d DU
H108 H -0.2750 -0.3680 0.5506 0.136 Uiso 1 1 calc R
C109 C -0.2320(9) -0.4313(13) 0.5657(8) 0.104(8) Uani 1 1 d DU
H109 H -0.2137 -0.4019 0.5777 0.125 Uiso 1 1 calc R
C110 C -0.2222(9) -0.4939(14) 0.5653(8) 0.108(7) Uani 1 1 d DU
N23 N -0.1792(8) -0.5876(12) 0.5868(7) 0.125(7) Uani 1 1 d DU
C111 C -0.1461(10) -0.6041(17) 0.6132(9) 0.137(10) Uani 1 1 d DU
H111 H -0.1407 -0.6480 0.6157 0.165 Uiso 1 1 calc R
C112 C -0.1206(11) -0.5644(15) 0.6356(9) 0.132(8) Uani 1 1 d DU
H112 H -0.0982 -0.5804 0.6508 0.159 Uiso 1 1 calc R
C113 C -0.1301(9) -0.4998(15) 0.6344(8) 0.121(8) Uani 1 1 d DU
H113 H -0.1127 -0.4694 0.6464 0.145 Uiso 1 1 calc R
C114 C -0.1668(9) -0.4821(16) 0.6144(8) 0.130(8) Uani 1 1 d DU
H114 H -0.1769 -0.4407 0.6185 0.157 Uiso 1 1 calc R
C115 C -0.1899(9) -0.5211(15) 0.5886(8) 0.112(6) Uani 1 1 d DU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S2 In1 S3 115.3(2) . .
S2 In1 S4 110.0(2) . .
S3 In1 S4 116.3(2) . .
S2 In1 S1 109.2(2) . .
S3 In1 S1 99.4(2) . .
S4 In1 S1 105.4(2) . .
S5 In2 S2 109.4(2) . .
S5 In2 S6 113.3(2) . .
S2 In2 S6 108.7(2) . .
S5 In2 S7 104.5(2) . .
S2 In2 S7 109.4(2) . .
S6 In2 S7 111.35(18) . .
S3 In3 S8 110.4(2) . .
S3 In3 S6 110.0(2) . .
S8 In3 S6 110.2(2) . .
S3 In3 S9 106.0(2) . .
S8 In3 S9 111.7(2) . .
S6 In3 S9 108.42(17) . .
S10 In4 S4 110.25(19) . .
S10 In4 S9 105.3(2) . .
S4 In4 S9 112.80(19) . .
S10 In4 S7 112.52(19) . .
S4 In4 S7 105.5(2) . .
S9 In4 S7 110.69(18) . .
S35 In5 S11 101.39(19) 1_545 .
S35 In5 S5 109.9(2) 1_545 .
S11 In5 S5 116.0(2) . .
S35 In5 S12 108.2(2) 1_545 .
S11 In5 S12 112.48(19) . .
S5 In5 S12 108.42(19) . .
S13 In6 S11 108.9(2) . .
S13 In6 S14 108.05(19) . .
S11 In6 S14 112.6(2) . .
S13 In6 S6 113.3(2) . .
S11 In6 S6 106.1(2) . .
S14 In6 S6 108.00(17) . .
S12 In7 S15 110.52(18) . .
S12 In7 S7 111.38(18) . .
S15 In7 S7 106.03(18) . .
S12 In7 S14 106.12(17) . .
S15 In7 S14 111.44(19) . .
S7 In7 S14 111.45(18) . .
S16 In8 S13 113.4(2) . .
S16 In8 S17 98.84(18) . .
S13 In8 S17 113.9(2) . .
S16 In8 S8 107.82(15) . .
S13 In8 S8 113.2(2) . .
S17 In8 S8 108.6(2) . .
S17 In9 S18 109.0(2) . .
S17 In9 S14 111.76(18) . .
S18 In9 S14 107.40(19) . .
S17 In9 S9 107.09(19) . .
S18 In9 S9 113.07(18) . .
S14 In9 S9 108.59(18) . .
S19 In10 S10 110.26(18) . .
S19 In10 S18 108.24(18) . .
S10 In10 S18 112.0(2) . .
S19 In10 S15 100.80(17) . .
S10 In10 S15 111.7(2) . .
S18 In10 S15 113.25(19) . .
S21 In11 S22 110.4(2) . .
S21 In11 S20 105.7(2) . .
S22 In11 S20 102.9(2) . .
S21 In11 S23 114.4(2) . .
S22 In11 S23 116.5(2) . .
S20 In11 S23 105.5(2) . .
S24 In12 S21 108.95(18) . .
S24 In12 S26 110.7(2) . .
S21 In12 S26 109.81(18) . .
S24 In12 S25 108.6(2) . .
S21 In12 S25 108.01(19) . .
S26 In12 S25 110.71(17) . .
S27 In13 S22 109.47(19) . .
S27 In13 S28 106.49(19) . .
S22 In13 S28 112.1(2) . .
S27 In13 S25 114.21(18) . .
S22 In13 S25 105.4(2) . .
S28 In13 S25 109.30(18) . .
S29 In14 S23 112.13(19) . .
S29 In14 S26 110.73(19) . .
S23 In14 S26 107.86(19) . .
S29 In14 S28 111.56(18) . .
S23 In14 S28 107.37(19) . .
S26 In14 S28 106.95(16) . .
S19 In15 S24 110.50(19) . .
S19 In15 S30 106.47(17) . .
S24 In15 S30 112.9(2) . .
S19 In15 S31 103.26(18) . .
S24 In15 S31 108.7(2) . .
S30 In15 S31 114.59(18) . .
S32 In16 S30 111.14(18) . .
S32 In16 S25 105.63(19) . .
S30 In16 S25 110.43(18) . .
S32 In16 S33 112.37(18) . .
S30 In16 S33 107.66(17) . .
S25 In16 S33 109.63(17) . .
S34 In17 S31 109.04(18) . .
S34 In17 S26 111.51(18) . .
S31 In17 S26 107.80(19) . .
S34 In17 S33 108.11(17) . .
S31 In17 S33 110.11(17) . .
S26 In17 S33 110.27(17) . .
S35 In18 S32 103.68(18) . .
S35 In18 S36 106.5(2) . .
S32 In18 S36 113.15(19) . .
S35 In18 S27 112.0(2) . .
S32 In18 S27 111.63(19) . .
S36 In18 S27 109.65(19) . .
S37 In19 S36 108.16(19) . .
S37 In19 S33 114.36(18) . .
S36 In19 S33 109.57(17) . .
S37 In19 S28 105.09(19) . .
S36 In19 S28 110.74(18) . .
S33 In19 S28 108.85(16) . .
S38 In20 S37 97.12(18) . .
S38 In20 S34 111.96(19) . .
S37 In20 S34 116.17(18) . .
S38 In20 S29 109.80(14) . .
S37 In20 S29 108.3(2) . .
S34 In20 S29 112.47(18) . .
N1 Ni1 N5 97.2(7) . .
N1 Ni1 N6 94.1(7) . .
N5 Ni1 N6 76.4(8) . .
N1 Ni1 N3 90.9(8) . .
N5 Ni1 N3 98.0(7) . .
N6 Ni1 N3 172.9(8) . .
N1 Ni1 N2 79.6(8) . .
N5 Ni1 N2 169.7(8) . .
N6 Ni1 N2 94.0(8) . .
N3 Ni1 N2 91.9(7) . .
N1 Ni1 N4 168.7(7) . .
N5 Ni1 N4 89.7(6) . .
N6 Ni1 N4 96.3(7) . .
N3 Ni1 N4 79.2(7) . .
N2 Ni1 N4 95.1(7) . .
N12 Ni2 N7 89.1(8) . .
N12 Ni2 N11 76.6(10) . .
N7 Ni2 N11 93.1(7) . .
N12 Ni2 N9 170.1(9) . .
N7 Ni2 N9 96.9(8) . .
N11 Ni2 N9 95.3(8) . .
N12 Ni2 N8 95.7(10) . .
N7 Ni2 N8 78.9(7) . .
N11 Ni2 N8 169.1(8) . .
N9 Ni2 N8 93.2(8) . .
N12 Ni2 N10 91.3(9) . .
N7 Ni2 N10 175.5(8) . .
N11 Ni2 N10 91.4(8) . .
N9 Ni2 N10 83.3(9) . .
N8 Ni2 N10 96.5(8) . .
N13 Ni3 N14 80.4(7) . .
N13 Ni3 N15 96.2(8) . .
N14 Ni3 N15 93.4(7) . .
N13 Ni3 N18 91.3(7) . .
N14 Ni3 N18 91.6(7) . .
N15 Ni3 N18 171.6(8) . .
N13 Ni3 N17 94.6(7) . .
N14 Ni3 N17 169.4(7) . .
N15 Ni3 N17 96.3(8) . .
N18 Ni3 N17 79.2(7) . .
N13 Ni3 N16 173.5(8) . .
N14 Ni3 N16 96.0(7) . .
N15 Ni3 N16 78.6(8) . .
N18 Ni3 N16 94.2(6) . .
N17 Ni3 N16 89.8(7) . .
N20 Ni4 N20 92.0(10) 2_656 .
N20 Ni4 N21 93.7(6) 2_656 2_656
N20 Ni4 N21 174.2(6) . 2_656
N20 Ni4 N21 174.2(6) 2_656 .
N20 Ni4 N21 93.7(6) . .
N21 Ni4 N21 80.5(7) 2_656 .
N20 Ni4 N19 77.3(6) 2_656 .
N20 Ni4 N19 94.9(6) . .
N21 Ni4 N19 86.6(5) 2_656 .
N21 Ni4 N19 102.0(6) . .
N20 Ni4 N19 94.9(6) 2_656 2_656
N20 Ni4 N19 77.3(6) . 2_656
N21 Ni4 N19 102.0(6) 2_656 2_656
N21 Ni4 N19 86.6(5) . 2_656
N19 Ni4 N19 168.9(9) . 2_656
In2 S2 In1 104.0(2) . .
In3 S3 In1 105.5(2) . .
In4 S4 In1 103.52(19) . .
In2 S5 In5 105.9(2) . .
In3 S6 In2 111.2(2) . .
In3 S6 In6 107.9(2) . .
In2 S6 In6 110.3(2) . .
In7 S7 In2 107.68(19) . .
In7 S7 In4 107.7(2) . .
In2 S7 In4 108.1(2) . .
In3 S8 In8 106.0(2) . .
In4 S9 In9 109.70(19) . .
In4 S9 In3 111.6(2) . .
In9 S9 In3 108.33(19) . .
In4 S10 In10 107.1(2) . .
In6 S11 In5 106.4(2) . .
In7 S12 In5 106.80(19) . .
In6 S13 In8 106.6(2) . .
In9 S14 In6 109.8(2) . .
In9 S14 In7 109.57(19) . .
In6 S14 In7 109.9(2) . .
In7 S15 In10 106.5(2) . .
In8 S16 In8 118.5(3) 2_455 .
In9 S17 In8 108.1(2) . .
In9 S18 In10 105.2(2) . .
In15 S19 In10 111.1(2) . .
In12 S21 In11 104.27(19) . .
In13 S22 In11 105.0(2) . .
In14 S23 In11 106.4(2) . .
In12 S24 In15 106.8(2) . .
In16 S25 In13 109.2(2) . .
In16 S25 In12 108.3(2) . .
In13 S25 In12 109.2(2) . .
In17 S26 In12 108.38(19) . .
In17 S26 In14 109.1(2) . .
In12 S26 In14 111.80(19) . .
In13 S27 In18 105.92(19) . .
In13 S28 In14 112.89(19) . .
In13 S28 In19 108.93(18) . .
In14 S28 In19 108.94(19) . .
In14 S29 In20 105.05(19) . .
In16 S30 In15 106.66(19) . .
In17 S31 In15 107.04(19) . .
In16 S32 In18 108.6(2) . .
In17 S33 In16 110.58(18) . .
In17 S33 In19 108.40(18) . .
In16 S33 In19 108.83(18) . .
In17 S34 In20 106.33(19) . .
In5 S35 In18 109.7(2) 1_565 .
In19 S36 In18 106.7(2) . .
In19 S37 In20 106.8(2) . .
In20 S38 In20 118.6(3) . 2_456
C20 N4 C16 122.2(18) . .
C20 N4 Ni1 115.5(12) . .
C16 N4 Ni1 122.2(14) . .
C26 N6 C30 118(2) . .
C26 N6 Ni1 127.5(17) . .
C30 N6 Ni1 114.0(15) . .
C31 N7 C35 113(2) . .
C31 N7 Ni2 134.3(17) . .
C35 N7 Ni2 112.8(15) . .
C40 N8 C36 119(2) . .
C40 N8 Ni2 117.9(15) . .
C36 N8 Ni2 123.1(15) . .
C46 N10 C50 120(2) . .
C46 N10 Ni2 128(2) . .
C50 N10 Ni2 111.4(16) . .
C65 N13 C61 116.2(19) . .
C65 N13 Ni3 116.7(15) . .
C61 N13 Ni3 127.1(16) . .
C66 N14 C70 113.0(19) . .
C66 N14 Ni3 128.9(15) . .
C70 N14 Ni3 117.2(13) . .
C76 N16 C80 118(2) . .
C76 N16 Ni3 128.6(15) . .
C80 N16 Ni3 112.9(15) . .
C81 N17 C85 125(2) . .
C81 N17 Ni3 123.3(16) . .
C85 N17 Ni3 111.2(14) . .
C86 N18 C90 115.9(19) . .
C86 N18 Ni3 127.4(17) . .
C90 N18 Ni3 114.5(12) . .
C91 N19 C95 115.5(19) . .
C91 N19 Ni4 127.5(16) . .
C95 N19 Ni4 116.9(13) . .
C101 N21 C105 116.4(15) . .
C101 N21 Ni4 125.8(14) . .
C105 N21 Ni4 114.4(9) . .
C5 N1 C1 117.8(18) . .
C5 N1 Ni1 119.4(16) . .
C1 N1 Ni1 122.3(14) . .
N1 C1 C2 121.8(18) . .
N1 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C3 C2 C1 113(2) . .
C3 C2 H2 123.2 . .
C1 C2 H2 123.3 . .
C2 C3 C4 127(2) . .
C2 C3 H3 116.6 . .
C4 C3 H3 116.6 . .
C5 C4 C3 111(2) . .
C5 C4 H4 124.3 . .
C3 C4 H4 124.3 . .
N1 C5 C4 128(2) . .
N1 C5 C10 112(2) . .
C4 C5 C10 119(2) . .
C6 N2 C10 120(2) . .
C6 N2 Ni1 128.1(16) . .
C10 N2 Ni1 112.2(16) . .
C7 C6 N2 125(2) . .
C7 C6 H6 117.6 . .
N2 C6 H6 117.6 . .
C6 C7 C8 120(3) . .
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
C7 C8 C9 116(3) . .
C7 C8 H8 122.0 . .
C9 C8 H8 122.0 . .
C8 C9 C10 123(3) . .
C8 C9 H9 118.3 . .
C10 C9 H9 118.3 . .
N2 C10 C9 116(2) . .
N2 C10 C5 116(2) . .
C9 C10 C5 128(2) . .
C11 N3 C15 117(2) . .
C11 N3 Ni1 131.1(17) . .
C15 N3 Ni1 111.4(13) . .
N3 C11 C12 123(2) . .
N3 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C13 C12 C11 119(2) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.5 . .
C12 C13 C14 123(2) . .
C12 C13 H13 118.5 . .
C14 C13 H13 118.5 . .
C13 C14 C15 117(2) . .
C13 C14 H14 121.7 . .
C15 C14 H14 121.7 . .
N3 C15 C20 120(2) . .
N3 C15 C14 122(2) . .
C20 C15 C14 119(2) . .
N4 C16 C17 120(2) . .
N4 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 117.1(18) . .
C16 C17 H17 121.4 . .
C18 C17 H17 121.4 . .
C19 C18 C17 118.0(18) . .
C19 C18 H18 121.0 . .
C17 C18 H18 121.0 . .
C18 C19 C20 126(2) . .
C18 C19 H19 117.2 . .
C20 C19 H19 117.2 . .
N4 C20 C19 116.5(18) . .
N4 C20 C15 114.0(19) . .
C19 C20 C15 129(2) . .
C25 N5 C21 118.5(19) . .
C25 N5 Ni1 117.5(17) . .
C21 N5 Ni1 123.9(14) . .
C22 C21 N5 120(2) . .
C22 C21 H21 120.2 . .
N5 C21 H21 120.2 . .
C23 C22 C21 118(3) . .
C23 C22 H22 120.8 . .
C21 C22 H22 120.8 . .
C24 C23 C22 121(3) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 120(3) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
N5 C25 C30 116(2) . .
N5 C25 C24 122(2) . .
C30 C25 C24 122(3) . .
N6 C26 C27 119(2) . .
N6 C26 H26 120.5 . .
C27 C26 H26 120.5 . .
C28 C27 C26 121(3) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C29 C28 C27 120(3) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C28 C29 C30 123(3) . .
C28 C29 H29 118.7 . .
C30 C29 H29 118.7 . .
C25 C30 N6 115(2) . .
C25 C30 C29 126(3) . .
N6 C30 C29 118(2) . .
N7 C31 C32 135(3) . .
N7 C31 H31 112.3 . .
C32 C31 H31 112.3 . .
C31 C32 C33 115(2) . .
C31 C32 H32 122.7 . .
C33 C32 H32 122.7 . .
C34 C33 C32 110(2) . .
C34 C33 H33 124.8 . .
C32 C33 H33 124.8 . .
C33 C34 C35 131(3) . .
C33 C34 H34 114.3 . .
C35 C34 H34 114.3 . .
C34 C35 C40 128(2) . .
C34 C35 N7 115(2) . .
C40 C35 N7 117.6(19) . .
N8 C36 C37 115(2) . .
N8 C36 H36 122.6 . .
C37 C36 H36 122.6 . .
C38 C37 C36 127(3) . .
C38 C37 H37 116.3 . .
C36 C37 H37 116.3 . .
C37 C38 C39 113(3) . .
C37 C38 H38 123.6 . .
C39 C38 H38 123.6 . .
C40 C39 C38 120(2) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
N8 C40 C39 123(2) . .
N8 C40 C35 113(2) . .
C39 C40 C35 124(2) . .
C41 N9 C45 112(2) . .
C41 N9 Ni2 131.9(17) . .
C45 N9 Ni2 115.3(17) . .
C42 C41 N9 122(3) . .
C42 C41 H41 118.8 . .
N9 C41 H41 118.8 . .
C41 C42 C43 126(3) . .
C41 C42 H42 117.1 . .
C43 C42 H42 117.1 . .
C42 C43 C44 119(3) . .
C42 C43 H43 120.3 . .
C44 C43 H43 120.4 . .
C45 C44 C43 119(3) . .
C45 C44 H44 120.6 . .
C43 C44 H44 120.6 . .
C44 C45 N9 121(3) . .
C44 C45 C50 128(3) . .
N9 C45 C50 111(2) . .
N10 C46 C47 113(3) . .
N10 C46 H46 123.5 . .
C47 C46 H46 123.5 . .
C48 C47 C46 123(4) . .
C48 C47 H47 118.7 . .
C46 C47 H47 118.7 . .
C47 C48 C49 132(4) . .
C47 C48 H48 113.9 . .
C49 C48 H48 113.9 . .
C50 C49 C48 100(3) . .
C50 C49 H49 130.0 . .
C48 C49 H49 130.0 . .
N10 C50 C49 129(3) . .
N10 C50 C45 119(2) . .
C49 C50 C45 112(3) . .
C51 N11 C55 112(2) . .
C51 N11 Ni2 129(2) . .
C55 N11 Ni2 119.1(16) . .
N11 C51 C52 128(3) . .
N11 C51 H51 116.2 . .
C52 C51 H51 116.2 . .
C53 C52 C51 114(3) . .
C53 C52 H52 123.2 . .
C51 C52 H52 123.2 . .
C52 C53 C54 123(3) . .
C52 C53 H53 118.6 . .
C54 C53 H53 118.6 . .
C55 C54 C53 113(3) . .
C55 C54 H54 123.4 . .
C53 C54 H54 123.4 . .
C54 C55 N11 131(3) . .
C54 C55 C60 122(3) . .
N11 C55 C60 106(2) . .
C60 N12 C56 115(3) . .
C60 N12 Ni2 120(3) . .
C56 N12 Ni2 125(3) . .
N12 C56 C57 136(4) . .
N12 C56 H56 112.0 . .
C57 C56 H56 112.0 . .
C56 C57 C58 94(4) . .
C56 C57 H57 132.8 . .
C58 C57 H57 132.8 . .
C59 C58 C57 143(4) . .
C59 C58 H58 108.6 . .
C57 C58 H58 108.6 . .
C58 C59 C60 94(3) . .
C58 C59 H59 132.8 . .
C60 C59 H59 132.8 . .
N12 C60 C55 118(3) . .
N12 C60 C59 136(3) . .
C55 C60 C59 105(3) . .
N13 C61 C62 127(2) . .
N13 C61 H61 116.5 . .
C62 C61 H61 116.5 . .
C63 C62 C61 113(2) . .
C63 C62 H62 123.7 . .
C61 C62 H62 123.7 . .
C64 C63 C62 127(2) . .
C64 C63 H63 116.4 . .
C62 C63 H63 116.4 . .
C63 C64 C65 112.4(18) . .
C63 C64 H64 123.8 . .
C65 C64 H64 123.8 . .
N13 C65 C64 123.8(19) . .
N13 C65 C70 116.3(19) . .
C64 C65 C70 119.6(18) . .
N14 C66 C67 123(2) . .
N14 C66 H66 118.3 . .
C67 C66 H66 118.3 . .
C68 C67 C66 115(2) . .
C68 C67 H67 122.3 . .
C66 C67 H67 122.3 . .
C69 C68 C67 124(3) . .
C69 C68 H68 118.1 . .
C67 C68 H68 118.1 . .
C68 C69 C70 118(2) . .
C68 C69 H69 121.0 . .
C70 C69 H69 121.0 . .
C69 C70 N14 126(2) . .
C69 C70 C65 125(2) . .
N14 C70 C65 108.9(18) . .
C75 N15 C71 114(2) . .
C75 N15 Ni3 118.6(14) . .
C71 N15 Ni3 127.0(18) . .
C72 C71 N15 127(3) . .
C72 C71 H71 116.3 . .
N15 C71 H71 116.3 . .
C71 C72 C73 109(3) . .
C71 C72 H72 125.6 . .
C73 C72 H72 125.6 . .
C74 C73 C72 131(3) . .
C74 C73 H73 114.6 . .
C72 C73 H73 114.6 . .
C73 C74 C75 109(3) . .
C73 C74 H74 125.4 . .
C75 C74 H74 125.5 . .
N15 C75 C74 130(2) . .
N15 C75 C80 113(2) . .
C74 C75 C80 117(2) . .
N16 C76 C77 125(2) . .
N16 C76 H76 117.7 . .
C77 C76 H76 117.7 . .
C78 C77 C76 118(3) . .
C78 C77 H77 121.2 . .
C76 C77 H77 121.2 . .
C77 C78 C79 121(2) . .
C77 C78 H78 119.4 . .
C79 C78 H78 119.4 . .
C80 C79 C78 113(2) . .
C80 C79 H79 123.6 . .
C78 C79 H79 123.6 . .
N16 C80 C79 124(2) . .
N16 C80 C75 117(2) . .
C79 C80 C75 119(2) . .
N17 C81 C82 122(2) . .
N17 C81 H81 119.1 . .
C82 C81 H81 119.1 . .
C83 C82 C81 117(2) . .
C83 C82 H82 121.6 . .
C81 C82 H82 121.6 . .
C82 C83 C84 116(2) . .
C82 C83 H83 122.1 . .
C84 C83 H83 122.1 . .
C85 C84 C83 124(2) . .
C85 C84 H84 117.9 . .
C83 C84 H84 117.9 . .
C84 C85 C90 125(2) . .
C84 C85 N17 116(2) . .
C90 C85 N17 119.2(19) . .
N18 C86 C87 122(2) . .
N18 C86 H86 119.2 . .
C87 C86 H86 119.2 . .
C88 C87 C86 121(2) . .
C88 C87 H87 119.6 . .
C86 C87 H87 119.6 . .
C87 C88 C89 120(2) . .
C87 C88 H88 120.2 . .
C89 C88 H88 120.2 . .
C88 C89 C90 123(3) . .
C88 C89 H89 118.7 . .
C90 C89 H89 118.7 . .
C89 C90 C85 129(2) . .
C89 C90 N18 119(2) . .
C85 C90 N18 112.4(18) . .
C92 C91 N19 126(2) . .
C92 C91 H91 117.2 . .
N19 C91 H91 117.2 . .
C93 C92 C91 114(2) . .
C93 C92 H92 122.9 . .
C91 C92 H92 122.9 . .
C94 C93 C92 124(2) . .
C94 C93 H93 117.8 . .
C92 C93 H93 117.8 . .
C93 C94 C95 121(2) . .
C93 C94 H94 119.6 . .
C95 C94 H94 119.6 . .
N19 C95 C94 118.8(19) . .
N19 C95 C100 115.1(17) . 2_656
C94 C95 C100 125.2(19) . 2_656
C96 N20 C100 116.9(17) . .
C96 N20 Ni4 124.1(14) . .
C100 N20 Ni4 118.7(13) . .
N20 C96 C97 120(2) . .
N20 C96 H96 119.9 . .
C97 C96 H96 119.9 . .
C96 C97 C98 115(2) . .
C96 C97 H97 122.6 . .
C98 C97 H97 122.6 . .
C99 C98 C97 125(2) . .
C99 C98 H98 117.4 . .
C97 C98 H98 117.4 . .
C98 C99 C100 120(2) . .
C98 C99 H99 120.0 . .
C100 C99 H99 120.0 . .
C99 C100 N20 121.8(18) . .
C99 C100 C95 125.1(18) . 2_656
N20 C100 C95 109.2(17) . 2_656
N21 C101 C102 120(2) . .
N21 C101 H101 120.0 . .
C102 C101 H101 120.0 . .
C103 C102 C101 119(2) . .
C103 C102 H102 120.4 . .
C101 C102 H102 120.4 . .
C102 C103 C104 123(2) . .
C102 C103 H103 118.4 . .
C104 C103 H103 118.4 . .
C105 C104 C103 116(2) . .
C105 C104 H104 122.0 . .
C103 C104 H104 122.0 . .
C104 C105 N21 124.7(14) . .
C104 C105 C105 121.9(12) . 2_656
N21 C105 C105 112.9(8) . 2_656
C116 O1 H1A 109.5 . .
O1 C116 C117 103.9(17) . .
O1 C116 H11A 111.0 . .
C117 C116 H11A 111.0 . .
O1 C116 H11B 111.0 . .
C117 C116 H11B 111.0 . .
H11A C116 H11B 109.0 . .
N24 C117 C116 109.6(19) . .
N24 C117 H11C 109.7 . .
C116 C117 H11C 109.7 . .
N24 C117 H11D 109.8 . .
C116 C117 H11D 109.8 . .
H11C C117 H11D 108.2 . .
C117 N24 H24A 120.0 . .
C117 N24 H24B 120.0 . .
H24A N24 H24B 120.0 . .
C110 N22 C106 110(2) . .
C107 C106 N22 117(3) . .
C107 C106 H106 121.4 . .
N22 C106 H106 121.4 . .
C106 C107 C108 125(3) . .
C106 C107 H107 117.5 . .
C108 C107 H107 117.5 . .
C109 C108 C107 121(3) . .
C109 C108 H108 119.3 . .
C107 C108 H108 119.3 . .
C108 C109 C110 120(3) . .
C108 C109 H109 120.1 . .
C110 C109 H109 120.1 . .
C109 C110 C115 123(3) . .
C109 C110 N22 124(3) . .
C115 C110 N22 112(3) . .
C111 N23 C115 112(3) . .
C112 C111 N23 129(3) . .
C112 C111 H111 115.4 . .
N23 C111 H111 115.4 . .
C113 C112 C111 116(3) . .
C113 C112 H112 121.9 . .
C111 C112 H112 121.9 . .
C112 C113 C114 117(3) . .
C112 C113 H113 121.5 . .
C114 C113 H113 121.5 . .
C113 C114 C115 126(3) . .
C113 C114 H114 117.2 . .
C115 C114 H114 117.2 . .
C114 C115 C110 120(3) . .
C114 C115 N23 118(3) . .
C110 C115 N23 122(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 S2 2.451(6) .
In1 S3 2.459(6) .
In1 S4 2.465(6) .
In1 S1 2.483(6) .
In2 S5 2.419(6) .
In2 S2 2.421(6) .
In2 S6 2.500(5) .
In2 S7 2.506(5) .
In3 S3 2.422(6) .
In3 S8 2.432(6) .
In3 S6 2.494(6) .
In3 S9 2.511(5) .
In4 S10 2.413(6) .
In4 S4 2.419(5) .
In4 S9 2.498(5) .
In4 S7 2.517(5) .
In5 S35 2.424(6) 1_545
In5 S11 2.442(5) .
In5 S5 2.454(6) .
In5 S12 2.476(5) .
In6 S13 2.385(5) .
In6 S11 2.406(6) .
In6 S14 2.508(6) .
In6 S6 2.518(6) .
In7 S12 2.415(5) .
In7 S15 2.424(5) .
In7 S7 2.501(5) .
In7 S14 2.508(5) .
In8 S16 2.421(4) .
In8 S13 2.444(6) .
In8 S17 2.450(6) .
In8 S8 2.460(6) .
In9 S17 2.393(5) .
In9 S18 2.409(5) .
In9 S14 2.487(5) .
In9 S9 2.502(5) .
In10 S19 2.441(5) .
In10 S10 2.448(6) .
In10 S18 2.459(5) .
In10 S15 2.460(6) .
In11 S21 2.438(5) .
In11 S22 2.441(6) .
In11 S20 2.456(6) .
In11 S23 2.463(6) .
In12 S24 2.411(5) .
In12 S21 2.415(5) .
In12 S26 2.493(6) .
In12 S25 2.529(6) .
In13 S27 2.398(5) .
In13 S22 2.410(5) .
In13 S28 2.499(5) .
In13 S25 2.503(5) .
In14 S29 2.394(5) .
In14 S23 2.424(5) .
In14 S26 2.513(5) .
In14 S28 2.521(5) .
In15 S19 2.432(5) .
In15 S24 2.435(5) .
In15 S30 2.454(5) .
In15 S31 2.470(5) .
In16 S32 2.395(5) .
In16 S30 2.406(5) .
In16 S25 2.499(5) .
In16 S33 2.510(5) .
In17 S34 2.388(5) .
In17 S31 2.402(5) .
In17 S26 2.472(5) .
In17 S33 2.506(5) .
In18 S35 2.431(5) .
In18 S32 2.461(5) .
In18 S36 2.479(6) .
In18 S27 2.489(5) .
In19 S37 2.370(6) .
In19 S36 2.396(5) .
In19 S33 2.512(5) .
In19 S28 2.525(5) .
In20 S38 2.419(4) .
In20 S37 2.453(5) .
In20 S34 2.462(5) .
In20 S29 2.481(5) .
Ni1 N1 2.021(16) .
Ni1 N5 2.042(16) .
Ni1 N6 2.051(18) .
Ni1 N3 2.065(17) .
Ni1 N2 2.072(17) .
Ni1 N4 2.102(15) .
Ni2 N12 1.96(3) .
Ni2 N7 1.996(16) .
Ni2 N11 2.05(2) .
Ni2 N9 2.06(2) .
Ni2 N8 2.073(18) .
Ni2 N10 2.137(15) .
Ni3 N13 1.987(17) .
Ni3 N14 2.010(17) .
Ni3 N15 2.044(19) .
Ni3 N18 2.079(18) .
Ni3 N17 2.102(17) .
Ni3 N16 2.116(17) .
Ni4 N20 2.002(16) 2_656
Ni4 N20 2.002(16) .
Ni4 N21 2.097(13) 2_656
Ni4 N21 2.097(13) .
Ni4 N19 2.112(16) .
Ni4 N19 2.112(16) 2_656
S16 In8 2.421(4) 2_455
S35 In5 2.424(6) 1_565
S38 In20 2.419(4) 2_456
N4 C20 1.31(2) .
N4 C16 1.37(2) .
N6 C26 1.37(3) .
N6 C30 1.40(3) .
N7 C31 1.28(3) .
N7 C35 1.43(3) .
N8 C40 1.31(3) .
N8 C36 1.41(2) .
N10 C46 1.29(3) .
N10 C50 1.40(3) .
N13 C65 1.34(2) .
N13 C61 1.35(3) .
N14 C66 1.29(3) .
N14 C70 1.40(2) .
N16 C76 1.27(2) .
N16 C80 1.39(3) .
N17 C81 1.24(2) .
N17 C85 1.41(2) .
N18 C86 1.28(3) .
N18 C90 1.44(2) .
N19 C91 1.34(2) .
N19 C95 1.35(2) .
N21 C101 1.34(2) .
N21 C105 1.46(2) .
N1 C5 1.31(3) .
N1 C1 1.37(2) .
C1 C2 1.55(3) .
C1 H1 0.9400 .
C2 C3 1.30(3) .
C2 H2 0.9400 .
C3 C4 1.49(3) .
C3 H3 0.9400 .
C4 C5 1.41(3) .
C4 H4 0.9400 .
C5 C10 1.51(3) .
N2 C6 1.35(3) .
N2 C10 1.40(3) .
C6 C7 1.35(3) .
C6 H6 0.9400 .
C7 C8 1.38(3) .
C7 H7 0.9400 .
C8 C9 1.41(4) .
C8 H8 0.9400 .
C9 C10 1.43(3) .
C9 H9 0.9400 .
N3 C11 1.33(2) .
N3 C15 1.37(3) .
C11 C12 1.48(3) .
C11 H11 0.9400 .
C12 C13 1.27(3) .
C12 H12 0.9400 .
C13 C14 1.39(3) .
C13 H13 0.9400 .
C14 C15 1.47(3) .
C14 H14 0.9400 .
C15 C20 1.44(3) .
C16 C17 1.37(2) .
C16 H16 0.9400 .
C17 C18 1.44(3) .
C17 H17 0.9400 .
C18 C19 1.27(3) .
C18 H18 0.9400 .
C19 C20 1.39(3) .
C19 H19 0.9400 .
N5 C25 1.30(3) .
N5 C21 1.42(3) .
C21 C22 1.39(3) .
C21 H21 0.9400 .
C22 C23 1.39(3) .
C22 H22 0.9400 .
C23 C24 1.31(4) .
C23 H23 0.9400 .
C24 C25 1.40(3) .
C24 H24 0.9400 .
C25 C30 1.36(3) .
C26 C27 1.44(3) .
C26 H26 0.9400 .
C27 C28 1.37(3) .
C27 H27 0.9400 .
C28 C29 1.25(3) .
C28 H28 0.9400 .
C29 C30 1.46(3) .
C29 H29 0.9400 .
C31 C32 1.31(3) .
C31 H31 0.9400 .
C32 C33 1.51(3) .
C32 H32 0.9400 .
C33 C34 1.33(3) .
C33 H33 0.9400 .
C34 C35 1.38(3) .
C34 H34 0.9400 .
C35 C40 1.42(3) .
C36 C37 1.422(17) .
C36 H36 0.9400 .
C37 C38 1.30(3) .
C37 H37 0.9400 .
C38 C39 1.405(17) .
C38 H38 0.9400 .
C39 C40 1.40(3) .
C39 H39 0.9400 .
N9 C41 1.42(3) .
N9 C45 1.48(3) .
C41 C42 1.26(3) .
C41 H41 0.9400 .
C42 C43 1.29(3) .
C42 H42 0.9400 .
C43 C44 1.39(4) .
C43 H43 0.9400 .
C44 C45 1.33(3) .
C44 H44 0.9400 .
C45 C50 1.59(4) .
C46 C47 1.42(4) .
C46 H46 0.9400 .
C47 C48 1.15(4) .
C47 H47 0.9400 .
C48 C49 1.49(4) .
C48 H48 0.9400 .
C49 C50 1.41(3) .
C49 H49 0.9400 .
N11 C51 1.32(3) .
N11 C55 1.40(3) .
C51 C52 1.48(3) .
C51 H51 0.9400 .
C52 C53 1.38(4) .
C52 H52 0.9400 .
C53 C54 1.47(4) .
C53 H53 0.9400 .
C54 C55 1.34(4) .
C54 H54 0.9400 .
C55 C60 1.50(4) .
N12 C60 1.27(3) .
N12 C56 1.28(3) .
C56 C57 1.50(3) .
C56 H56 0.9400 .
C57 C58 1.51(2) .
C57 H57 0.9400 .
C58 C59 1.50(2) .
C58 H58 0.9400 .
C59 C60 1.51(2) .
C59 H59 0.9400 .
C61 C62 1.43(3) .
C61 H61 0.9400 .
C62 C63 1.395(17) .
C62 H62 0.9400 .
C63 C64 1.356(16) .
C63 H63 0.9400 .
C64 C65 1.52(3) .
C64 H64 0.9400 .
C65 C70 1.529(17) .
C66 C67 1.44(3) .
C66 H66 0.9400 .
C67 C68 1.34(3) .
C67 H67 0.9400 .
C68 C69 1.28(3) .
C68 H68 0.9400 .
C69 C70 1.32(3) .
C69 H69 0.9400 .
N15 C75 1.37(3) .
N15 C71 1.42(3) .
C71 C72 1.33(3) .
C71 H71 0.9400 .
C72 C73 1.52(4) .
C72 H72 0.9400 .
C73 C74 1.33(4) .
C73 H73 0.9400 .
C74 C75 1.37(3) .
C74 H74 0.9400 .
C75 C80 1.475(17) .
C76 C77 1.43(3) .
C76 H76 0.9400 .
C77 C78 1.37(3) .
C77 H77 0.9400 .
C78 C79 1.47(3) .
C78 H78 0.9400 .
C79 C80 1.43(3) .
C79 H79 0.9400 .
C81 C82 1.46(3) .
C81 H81 0.9400 .
C82 C83 1.38(3) .
C82 H82 0.9400 .
C83 C84 1.480(17) .
C83 H83 0.9400 .
C84 C85 1.29(3) .
C84 H84 0.9400 .
C85 C90 1.38(3) .
C86 C87 1.45(3) .
C86 H86 0.9400 .
C87 C88 1.27(3) .
C87 H87 0.9400 .
C88 C89 1.31(3) .
C88 H88 0.9400 .
C89 C90 1.37(3) .
C89 H89 0.9400 .
C91 C92 1.32(3) .
C91 H91 0.9400 .
C92 C93 1.32(3) .
C92 H92 0.9400 .
C93 C94 1.26(3) .
C93 H93 0.9400 .
C94 C95 1.35(2) .
C94 H94 0.9400 .
C95 C100 1.48(3) 2_656
N20 C96 1.44(2) .
N20 C100 1.463(16) .
C96 C97 1.44(3) .
C96 H96 0.9400 .
C97 C98 1.467(17) .
C97 H97 0.9400 .
C98 C99 1.30(3) .
C98 H98 0.9400 .
C99 C100 1.34(3) .
C99 H99 0.9400 .
C100 C95 1.48(3) 2_656
C101 C102 1.47(3) .
C101 H101 0.9400 .
C102 C103 1.35(3) .
C102 H102 0.9400 .
C103 C104 1.39(3) .
C103 H103 0.9400 .
C104 C105 1.35(2) .
C104 H104 0.9400 .
C105 C105 1.510(18) 2_656
O1 C116 1.40(2) .
O1 H1A 0.8300 .
C116 C117 1.61(3) .
C116 H11A 0.9800 .
C116 H11B 0.9800 .
C117 N24 1.41(2) .
C117 H11C 0.9800 .
C117 H11D 0.9800 .
N24 H24A 0.8700 .
N24 H24B 0.8700 .
N22 C110 1.52(3) .
N22 C106 1.55(3) .
C106 C107 1.34(2) .
C106 H106 0.9400 .
C107 C108 1.35(2) .
C107 H107 0.9400 .
C108 C109 1.334(19) .
C108 H108 0.9400 .
C109 C110 1.35(2) .
C109 H109 0.9400 .
C110 C115 1.417(19) .
N23 C111 1.43(3) .
N23 C115 1.44(3) .
C111 C112 1.394(19) .
C111 H111 0.9400 .
C112 C113 1.389(19) .
C112 H112 0.9400 .
C113 C114 1.397(18) .
C113 H113 0.9400 .
C114 C115 1.415(18) .
C114 H114 0.9400 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
S5 In2 S2 In1 -175.1(2) . .
S6 In2 S2 In1 60.7(3) . .
S7 In2 S2 In1 -61.2(3) . .
S3 In1 S2 In2 -65.9(3) . .
S4 In1 S2 In2 68.0(3) . .
S1 In1 S2 In2 -176.8(2) . .
S8 In3 S3 In1 -177.4(2) . .
S6 In3 S3 In1 -55.6(3) . .
S9 In3 S3 In1 61.4(3) . .
S2 In1 S3 In3 63.4(3) . .
S4 In1 S3 In3 -67.6(3) . .
S1 In1 S3 In3 179.9(3) . .
S10 In4 S4 In1 -170.8(2) . .
S9 In4 S4 In1 -53.5(3) . .
S7 In4 S4 In1 67.5(2) . .
S2 In1 S4 In4 -72.6(3) . .
S3 In1 S4 In4 60.8(3) . .
S1 In1 S4 In4 169.8(2) . .
S2 In2 S5 In5 -172.5(2) . .
S6 In2 S5 In5 -51.0(3) . .
S7 In2 S5 In5 70.4(2) . .
S35 In5 S5 In2 171.0(2) 1_545 .
S11 In5 S5 In2 56.7(3) . .
S12 In5 S5 In2 -70.9(3) . .
S3 In3 S6 In2 58.4(3) . .
S8 In3 S6 In2 -179.6(2) . .
S9 In3 S6 In2 -57.1(2) . .
S3 In3 S6 In6 179.4(2) . .
S8 In3 S6 In6 -58.6(2) . .
S9 In3 S6 In6 63.9(2) . .
S5 In2 S6 In3 176.9(2) . .
S2 In2 S6 In3 -61.2(3) . .
S7 In2 S6 In3 59.4(3) . .
S5 In2 S6 In6 57.3(3) . .
S2 In2 S6 In6 179.2(2) . .
S7 In2 S6 In6 -60.1(3) . .
S13 In6 S6 In3 57.2(3) . .
S11 In6 S6 In3 176.61(19) . .
S14 In6 S6 In3 -62.4(2) . .
S13 In6 S6 In2 178.8(2) . .
S11 In6 S6 In2 -61.8(2) . .
S14 In6 S6 In2 59.2(2) . .
S12 In7 S7 In2 60.0(2) . .
S15 In7 S7 In2 -179.7(2) . .
S14 In7 S7 In2 -58.3(2) . .
S12 In7 S7 In4 176.31(18) . .
S15 In7 S7 In4 -63.4(2) . .
S14 In7 S7 In4 58.0(2) . .
S5 In2 S7 In7 -64.7(2) . .
S2 In2 S7 In7 178.2(2) . .
S6 In2 S7 In7 58.0(2) . .
S5 In2 S7 In4 179.3(2) . .
S2 In2 S7 In4 62.2(3) . .
S6 In2 S7 In4 -58.1(2) . .
S10 In4 S7 In7 59.2(2) . .
S4 In4 S7 In7 179.4(2) . .
S9 In4 S7 In7 -58.3(2) . .
S10 In4 S7 In2 175.22(19) . .
S4 In4 S7 In2 -64.6(2) . .
S9 In4 S7 In2 57.7(2) . .
S3 In3 S8 In8 -176.9(2) . .
S6 In3 S8 In8 61.4(3) . .
S9 In3 S8 In8 -59.2(3) . .
S16 In8 S8 In3 169.8(2) . .
S13 In8 S8 In3 -64.0(3) . .
S17 In8 S8 In3 63.6(3) . .
S10 In4 S9 In9 -60.9(2) . .
S4 In4 S9 In9 178.8(2) . .
S7 In4 S9 In9 60.9(2) . .
S10 In4 S9 In3 179.0(2) . .
S4 In4 S9 In3 58.7(3) . .
S7 In4 S9 In3 -59.2(2) . .
S17 In9 S9 In4 178.5(2) . .
S18 In9 S9 In4 58.4(3) . .
S14 In9 S9 In4 -60.7(2) . .
S17 In9 S9 In3 -59.5(2) . .
S18 In9 S9 In3 -179.5(2) . .
S14 In9 S9 In3 61.4(2) . .
S3 In3 S9 In4 -60.6(2) . .
S8 In3 S9 In4 179.0(2) . .
S6 In3 S9 In4 57.4(2) . .
S3 In3 S9 In9 178.5(2) . .
S8 In3 S9 In9 58.2(3) . .
S6 In3 S9 In9 -63.5(2) . .
S4 In4 S10 In10 -172.7(2) . .
S9 In4 S10 In10 65.4(3) . .
S7 In4 S10 In10 -55.2(3) . .
S19 In10 S10 In4 170.4(2) . .
S18 In10 S10 In4 -69.0(3) . .
S15 In10 S10 In4 59.2(3) . .
S13 In6 S11 In5 -174.5(2) . .
S14 In6 S11 In5 -54.7(3) . .
S6 In6 S11 In5 63.3(3) . .
S35 In5 S11 In6 175.6(3) 1_545 .
S5 In5 S11 In6 -65.5(3) . .
S12 In5 S11 In6 60.2(3) . .
S15 In7 S12 In5 -174.96(19) . .
S7 In7 S12 In5 -57.4(2) . .
S14 In7 S12 In5 64.1(2) . .
S35 In5 S12 In7 -178.50(19) 1_545 .
S11 In5 S12 In7 -67.3(3) . .
S5 In5 S12 In7 62.3(2) . .
S11 In6 S13 In8 -174.7(2) . .
S14 In6 S13 In8 62.7(3) . .
S6 In6 S13 In8 -56.9(3) . .
S16 In8 S13 In6 -175.56(17) . .
S17 In8 S13 In6 -63.6(3) . .
S8 In8 S13 In6 61.2(3) . .
S17 In9 S14 In6 56.9(2) . .
S18 In9 S14 In6 176.37(18) . .
S9 In9 S14 In6 -61.0(2) . .
S17 In9 S14 In7 177.7(2) . .
S18 In9 S14 In7 -62.8(2) . .
S9 In9 S14 In7 59.8(2) . .
S13 In6 S14 In9 -61.4(2) . .
S11 In6 S14 In9 178.32(19) . .
S6 In6 S14 In9 61.4(2) . .
S13 In6 S14 In7 178.0(2) . .
S11 In6 S14 In7 57.7(3) . .
S6 In6 S14 In7 -59.2(2) . .
S12 In7 S14 In9 178.5(2) . .
S15 In7 S14 In9 58.1(3) . .
S7 In7 S14 In9 -60.1(2) . .
S12 In7 S14 In6 -60.8(2) . .
S15 In7 S14 In6 178.89(19) . .
S7 In7 S14 In6 60.7(2) . .
S12 In7 S15 In10 -172.09(19) . .
S7 In7 S15 In10 67.1(2) . .
S14 In7 S15 In10 -54.4(2) . .
S19 In10 S15 In7 175.9(2) . .
S10 In10 S15 In7 -67.1(3) . .
S18 In10 S15 In7 60.5(3) . .
S13 In8 S16 In8 -22.10(17) . 2_455
S17 In8 S16 In8 -143.04(15) . 2_455
S8 In8 S16 In8 104.03(18) . 2_455
S18 In9 S17 In8 -171.7(2) . .
S14 In9 S17 In8 -53.2(3) . .
S9 In9 S17 In8 65.7(3) . .
S16 In8 S17 In9 178.4(2) . .
S13 In8 S17 In9 57.9(3) . .
S8 In8 S17 In9 -69.3(3) . .
S17 In9 S18 In10 -174.0(2) . .
S14 In9 S18 In10 64.8(2) . .
S9 In9 S18 In10 -55.0(3) . .
S19 In10 S18 In9 -177.58(19) . .
S10 In10 S18 In9 60.7(3) . .
S15 In10 S18 In9 -66.7(3) . .
S24 In15 S19 In10 -63.1(3) . .
S30 In15 S19 In10 59.8(2) . .
S31 In15 S19 In10 -179.1(2) . .
S10 In10 S19 In15 50.0(3) . .
S18 In10 S19 In15 -72.8(2) . .
S15 In10 S19 In15 168.1(2) . .
S24 In12 S21 In11 179.3(2) . .
S26 In12 S21 In11 -59.3(3) . .
S25 In12 S21 In11 61.5(3) . .
S22 In11 S21 In12 -68.5(3) . .
S20 In11 S21 In12 -179.2(2) . .
S23 In11 S21 In12 65.3(3) . .
S27 In13 S22 In11 171.4(2) . .
S28 In13 S22 In11 53.5(3) . .
S25 In13 S22 In11 -65.3(3) . .
S21 In11 S22 In13 71.6(3) . .
S20 In11 S22 In13 -176.0(3) . .
S23 In11 S22 In13 -61.1(3) . .
S29 In14 S23 In11 179.4(2) . .
S26 In14 S23 In11 57.3(3) . .
S28 In14 S23 In11 -57.7(3) . .
S21 In11 S23 In14 -65.6(3) . .
S22 In11 S23 In14 65.3(3) . .
S20 In11 S23 In14 178.7(2) . .
S21 In12 S24 In15 -178.8(2) . .
S26 In12 S24 In15 60.4(3) . .
S25 In12 S24 In15 -61.3(3) . .
S19 In15 S24 In12 -176.8(2) . .
S30 In15 S24 In12 64.1(3) . .
S31 In15 S24 In12 -64.2(3) . .
S32 In16 S25 In13 60.7(2) . .
S30 In16 S25 In13 -179.00(19) . .
S33 In16 S25 In13 -60.5(2) . .
S32 In16 S25 In12 179.6(2) . .
S30 In16 S25 In12 -60.1(2) . .
S33 In16 S25 In12 58.3(2) . .
S27 In13 S25 In16 -58.4(3) . .
S22 In13 S25 In16 -178.6(2) . .
S28 In13 S25 In16 60.8(2) . .
S27 In13 S25 In12 -176.70(19) . .
S22 In13 S25 In12 63.1(2) . .
S28 In13 S25 In12 -57.5(2) . .
S24 In12 S25 In16 60.8(2) . .
S21 In12 S25 In16 178.86(19) . .
S26 In12 S25 In16 -60.9(2) . .
S24 In12 S25 In13 179.7(2) . .
S21 In12 S25 In13 -62.3(2) . .
S26 In12 S25 In13 58.0(2) . .
S34 In17 S26 In12 -179.67(18) . .
S31 In17 S26 In12 60.7(2) . .
S33 In17 S26 In12 -59.5(2) . .
S34 In17 S26 In14 -57.7(2) . .
S31 In17 S26 In14 -177.36(19) . .
S33 In17 S26 In14 62.4(2) . .
S24 In12 S26 In17 -59.3(2) . .
S21 In12 S26 In17 -179.57(19) . .
S25 In12 S26 In17 61.3(2) . .
S24 In12 S26 In14 -179.58(19) . .
S21 In12 S26 In14 60.1(2) . .
S25 In12 S26 In14 -59.1(2) . .
S29 In14 S26 In17 59.0(2) . .
S23 In14 S26 In17 -178.0(2) . .
S28 In14 S26 In17 -62.7(2) . .
S29 In14 S26 In12 178.89(19) . .
S23 In14 S26 In12 -58.1(2) . .
S28 In14 S26 In12 57.2(2) . .
S22 In13 S27 In18 172.0(2) . .
S28 In13 S27 In18 -66.6(2) . .
S25 In13 S27 In18 54.1(3) . .
S35 In18 S27 In13 -173.2(2) . .
S32 In18 S27 In13 -57.5(3) . .
S36 In18 S27 In13 68.7(2) . .
S27 In13 S28 In14 -176.14(19) . .
S22 In13 S28 In14 -56.5(3) . .
S25 In13 S28 In14 60.0(2) . .
S27 In13 S28 In19 62.7(2) . .
S22 In13 S28 In19 -177.6(2) . .
S25 In13 S28 In19 -61.1(2) . .
S29 In14 S28 In13 -179.50(19) . .
S23 In14 S28 In13 57.3(2) . .
S26 In14 S28 In13 -58.3(2) . .
S29 In14 S28 In19 -58.4(2) . .
S23 In14 S28 In19 178.41(19) . .
S26 In14 S28 In19 62.9(2) . .
S37 In19 S28 In13 -175.86(19) . .
S36 In19 S28 In13 -59.3(2) . .
S33 In19 S28 In13 61.2(2) . .
S37 In19 S28 In14 60.6(2) . .
S36 In19 S28 In14 177.17(19) . .
S33 In19 S28 In14 -62.3(2) . .
S23 In14 S29 In20 179.1(2) . .
S26 In14 S29 In20 -60.4(2) . .
S28 In14 S29 In20 58.6(2) . .
S38 In20 S29 In14 -170.2(2) . .
S37 In20 S29 In14 -65.3(3) . .
S34 In20 S29 In14 64.5(3) . .
S32 In16 S30 In15 175.9(2) . .
S25 In16 S30 In15 59.0(2) . .
S33 In16 S30 In15 -60.7(2) . .
S19 In15 S30 In16 176.4(2) . .
S24 In15 S30 In16 -62.2(3) . .
S31 In15 S30 In16 62.9(2) . .
S34 In17 S31 In15 173.98(19) . .
S26 In17 S31 In15 -64.8(2) . .
S33 In17 S31 In15 55.5(2) . .
S19 In15 S31 In17 -175.0(2) . .
S24 In15 S31 In17 67.6(2) . .
S30 In15 S31 In17 -59.7(3) . .
S30 In16 S32 In18 174.9(2) . .
S25 In16 S32 In18 -65.3(3) . .
S33 In16 S32 In18 54.2(3) . .
S35 In18 S32 In16 -172.7(2) . .
S36 In18 S32 In16 -57.7(3) . .
S27 In18 S32 In16 66.5(3) . .
S34 In17 S33 In16 -178.86(18) . .
S31 In17 S33 In16 -59.8(2) . .
S26 In17 S33 In16 59.0(2) . .
S34 In17 S33 In19 61.9(2) . .
S31 In17 S33 In19 -179.05(19) . .
S26 In17 S33 In19 -60.2(2) . .
S32 In16 S33 In17 -175.40(18) . .
S30 In16 S33 In17 61.9(2) . .
S25 In16 S33 In17 -58.3(2) . .
S32 In16 S33 In19 -56.4(2) . .
S30 In16 S33 In19 -179.14(17) . .
S25 In16 S33 In19 60.7(2) . .
S37 In19 S33 In17 -57.6(2) . .
S36 In19 S33 In17 -179.17(19) . .
S28 In19 S33 In17 59.6(2) . .
S37 In19 S33 In16 -177.89(18) . .
S36 In19 S33 In16 60.5(2) . .
S28 In19 S33 In16 -60.7(2) . .
S31 In17 S34 In20 177.63(19) . .
S26 In17 S34 In20 58.7(2) . .
S33 In17 S34 In20 -62.7(2) . .
S38 In20 S34 In17 172.32(13) . .
S37 In20 S34 In17 62.0(3) . .
S29 In20 S34 In17 -63.5(2) . .
S32 In18 S35 In5 -167.4(2) . 1_565
S36 In18 S35 In5 73.0(3) . 1_565
S27 In18 S35 In5 -46.9(3) . 1_565
S37 In19 S36 In18 172.6(2) . .
S33 In19 S36 In18 -62.2(2) . .
S28 In19 S36 In18 57.9(2) . .
S35 In18 S36 In19 175.5(2) . .
S32 In18 S36 In19 62.2(3) . .
S27 In18 S36 In19 -63.2(2) . .
S36 In19 S37 In20 173.8(2) . .
S33 In19 S37 In20 51.4(3) . .
S28 In19 S37 In20 -67.9(2) . .
S38 In20 S37 In19 -173.4(2) . .
S34 In20 S37 In19 -54.7(3) . .
S29 In20 S37 In19 72.9(2) . .
S37 In20 S38 In20 139.68(14) . 2_456
S34 In20 S38 In20 17.71(13) . 2_456
S29 In20 S38 In20 -107.96(16) . 2_456
N1 Ni1 N4 C20 26(5) . .
N5 Ni1 N4 C20 -101.9(16) . .
N6 Ni1 N4 C20 -178.1(16) . .
N3 Ni1 N4 C20 -3.7(15) . .
N2 Ni1 N4 C20 87.3(16) . .
N1 Ni1 N4 C16 -158(3) . .
N5 Ni1 N4 C16 74.6(17) . .
N6 Ni1 N4 C16 -1.6(17) . .
N3 Ni1 N4 C16 172.8(17) . .
N2 Ni1 N4 C16 -96.2(17) . .
N1 Ni1 N6 C26 79.3(19) . .
N5 Ni1 N6 C26 175.7(19) . .
N3 Ni1 N6 C26 -146(5) . .
N2 Ni1 N6 C26 -0.5(19) . .
N4 Ni1 N6 C26 -96.1(19) . .
N1 Ni1 N6 C30 -102.4(15) . .
N5 Ni1 N6 C30 -5.9(14) . .
N3 Ni1 N6 C30 32(6) . .
N2 Ni1 N6 C30 177.8(15) . .
N4 Ni1 N6 C30 82.2(15) . .
N12 Ni2 N7 C31 -85(2) . .
N11 Ni2 N7 C31 -8(2) . .
N9 Ni2 N7 C31 87(2) . .
N8 Ni2 N7 C31 179(2) . .
N10 Ni2 N7 C31 180(100) . .
N12 Ni2 N7 C35 95.6(16) . .
N11 Ni2 N7 C35 172.1(15) . .
N9 Ni2 N7 C35 -92.3(15) . .
N8 Ni2 N7 C35 -0.4(14) . .
N10 Ni2 N7 C35 0(11) . .
N12 Ni2 N8 C40 -91.0(18) . .
N7 Ni2 N8 C40 -3.0(17) . .
N11 Ni2 N8 C40 -47(5) . .
N9 Ni2 N8 C40 93.5(18) . .
N10 Ni2 N8 C40 177.1(18) . .
N12 Ni2 N8 C36 91.9(18) . .
N7 Ni2 N8 C36 179.9(18) . .
N11 Ni2 N8 C36 136(4) . .
N9 Ni2 N8 C36 -83.7(18) . .
N10 Ni2 N8 C36 -0.1(18) . .
N12 Ni2 N10 C46 -1(3) . .
N7 Ni2 N10 C46 95(11) . .
N11 Ni2 N10 C46 -77(3) . .
N9 Ni2 N10 C46 -172(3) . .
N8 Ni2 N10 C46 95(3) . .
N12 Ni2 N10 C50 169(2) . .
N7 Ni2 N10 C50 -96(11) . .
N11 Ni2 N10 C50 92(2) . .
N9 Ni2 N10 C50 -2.8(19) . .
N8 Ni2 N10 C50 -95.2(19) . .
N14 Ni3 N13 C65 4.0(17) . .
N15 Ni3 N13 C65 -88.5(18) . .
N18 Ni3 N13 C65 95.3(18) . .
N17 Ni3 N13 C65 174.6(18) . .
N16 Ni3 N13 C65 -53(8) . .
N14 Ni3 N13 C61 -177(2) . .
N15 Ni3 N13 C61 91(2) . .
N18 Ni3 N13 C61 -86(2) . .
N17 Ni3 N13 C61 -6(2) . .
N16 Ni3 N13 C61 126(7) . .
N13 Ni3 N14 C66 -175.3(19) . .
N15 Ni3 N14 C66 -79.6(19) . .
N18 Ni3 N14 C66 93.7(18) . .
N17 Ni3 N14 C66 123(3) . .
N16 Ni3 N14 C66 -0.7(19) . .
N13 Ni3 N14 C70 -7.0(15) . .
N15 Ni3 N14 C70 88.7(15) . .
N18 Ni3 N14 C70 -98.0(15) . .
N17 Ni3 N14 C70 -69(4) . .
N16 Ni3 N14 C70 167.5(14) . .
N13 Ni3 N16 C76 147(6) . .
N14 Ni3 N16 C76 90(2) . .
N15 Ni3 N16 C76 -177(2) . .
N18 Ni3 N16 C76 -2(2) . .
N17 Ni3 N16 C76 -81(2) . .
N13 Ni3 N16 C80 -32(8) . .
N14 Ni3 N16 C80 -88.7(17) . .
N15 Ni3 N16 C80 3.6(17) . .
N18 Ni3 N16 C80 179.3(17) . .
N17 Ni3 N16 C80 100.1(17) . .
N13 Ni3 N17 C81 91.0(18) . .
N14 Ni3 N17 C81 152(3) . .
N15 Ni3 N17 C81 -5.7(18) . .
N18 Ni3 N17 C81 -178.5(18) . .
N16 Ni3 N17 C81 -84.2(17) . .
N13 Ni3 N17 C85 -97.7(14) . .
N14 Ni3 N17 C85 -37(4) . .
N15 Ni3 N17 C85 165.6(13) . .
N18 Ni3 N17 C85 -7.2(12) . .
N16 Ni3 N17 C85 87.1(13) . .
N13 Ni3 N18 C86 -71.7(18) . .
N14 Ni3 N18 C86 8.7(18) . .
N15 Ni3 N18 C86 135(5) . .
N17 Ni3 N18 C86 -166.2(18) . .
N16 Ni3 N18 C86 104.8(18) . .
N13 Ni3 N18 C90 90.9(13) . .
N14 Ni3 N18 C90 171.3(13) . .
N15 Ni3 N18 C90 -62(5) . .
N17 Ni3 N18 C90 -3.5(12) . .
N16 Ni3 N18 C90 -92.5(13) . .
N20 Ni4 N19 C91 177.7(19) 2_656 .
N20 Ni4 N19 C91 -91.3(19) . .
N21 Ni4 N19 C91 83.1(18) 2_656 .
N21 Ni4 N19 C91 3.6(19) . .
N19 Ni4 N19 C91 -136.2(18) 2_656 .
N20 Ni4 N19 C95 0.1(14) 2_656 .
N20 Ni4 N19 C95 91.1(15) . .
N21 Ni4 N19 C95 -94.5(15) 2_656 .
N21 Ni4 N19 C95 -174.0(14) . .
N19 Ni4 N19 C95 46.2(14) 2_656 .
N20 Ni4 N21 C101 167(5) 2_656 .
N20 Ni4 N21 C101 -14.6(15) . .
N21 Ni4 N21 C101 165.2(17) 2_656 .
N19 Ni4 N21 C101 -110.4(15) . .
N19 Ni4 N21 C101 62.4(15) 2_656 .
N20 Ni4 N21 C105 9(6) 2_656 .
N20 Ni4 N21 C105 -172.9(12) . .
N21 Ni4 N21 C105 6.9(10) 2_656 .
N19 Ni4 N21 C105 91.3(13) . .
N19 Ni4 N21 C105 -95.9(13) 2_656 .
N5 Ni1 N1 C5 -175.8(19) . .
N6 Ni1 N1 C5 -99(2) . .
N3 Ni1 N1 C5 86.0(19) . .
N2 Ni1 N1 C5 -5.7(19) . .
N4 Ni1 N1 C5 57(5) . .
N5 Ni1 N1 C1 12.6(19) . .
N6 Ni1 N1 C1 89.4(18) . .
N3 Ni1 N1 C1 -85.6(18) . .
N2 Ni1 N1 C1 -177.3(19) . .
N4 Ni1 N1 C1 -115(4) . .
C5 N1 C1 C2 -2(3) . .
Ni1 N1 C1 C2 169.5(15) . .
N1 C1 C2 C3 -4(3) . .
C1 C2 C3 C4 6(4) . .
C2 C3 C4 C5 -1(4) . .
C1 N1 C5 C4 8(4) . .
Ni1 N1 C5 C4 -164(2) . .
C1 N1 C5 C10 180(2) . .
Ni1 N1 C5 C10 8(3) . .
C3 C4 C5 N1 -6(4) . .
C3 C4 C5 C10 -178(2) . .
N1 Ni1 N2 C6 179(2) . .
N5 Ni1 N2 C6 -108(4) . .
N6 Ni1 N2 C6 -87(2) . .
N3 Ni1 N2 C6 89(2) . .
N4 Ni1 N2 C6 9(2) . .
N1 Ni1 N2 C10 1.9(16) . .
N5 Ni1 N2 C10 75(4) . .
N6 Ni1 N2 C10 95.3(17) . .
N3 Ni1 N2 C10 -88.7(17) . .
N4 Ni1 N2 C10 -168.0(16) . .
C10 N2 C6 C7 0(4) . .
Ni1 N2 C6 C7 -177(2) . .
N2 C6 C7 C8 -2(4) . .
C6 C7 C8 C9 6(4) . .
C7 C8 C9 C10 -7(5) . .
C6 N2 C10 C9 -1(4) . .
Ni1 N2 C10 C9 176.8(19) . .
C6 N2 C10 C5 -176(2) . .
Ni1 N2 C10 C5 1(3) . .
C8 C9 C10 N2 5(4) . .
C8 C9 C10 C5 179(3) . .
N1 C5 C10 N2 -6(3) . .
C4 C5 C10 N2 167(2) . .
N1 C5 C10 C9 179(3) . .
C4 C5 C10 C9 -8(4) . .
N1 Ni1 N3 C11 1(2) . .
N5 Ni1 N3 C11 -96(2) . .
N6 Ni1 N3 C11 -134(5) . .
N2 Ni1 N3 C11 81(2) . .
N4 Ni1 N3 C11 176(2) . .
N1 Ni1 N3 C15 -170.3(15) . .
N5 Ni1 N3 C15 92.3(15) . .
N6 Ni1 N3 C15 55(6) . .
N2 Ni1 N3 C15 -90.6(15) . .
N4 Ni1 N3 C15 4.2(15) . .
C15 N3 C11 C12 -4(3) . .
Ni1 N3 C11 C12 -174.6(16) . .
N3 C11 C12 C13 6(4) . .
C11 C12 C13 C14 -5(4) . .
C12 C13 C14 C15 2(4) . .
C11 N3 C15 C20 -177.2(19) . .
Ni1 N3 C15 C20 -5(3) . .
C11 N3 C15 C14 1(3) . .
Ni1 N3 C15 C14 173.6(17) . .
C13 C14 C15 N3 0(3) . .
C13 C14 C15 C20 178(2) . .
C20 N4 C16 C17 -6(3) . .
Ni1 N4 C16 C17 177.9(15) . .
N4 C16 C17 C18 7(3) . .
C16 C17 C18 C19 -3(3) . .
C17 C18 C19 C20 -4(4) . .
C16 N4 C20 C19 -1(3) . .
Ni1 N4 C20 C19 175.9(15) . .
C16 N4 C20 C15 -174.2(19) . .
Ni1 N4 C20 C15 2(2) . .
C18 C19 C20 N4 6(4) . .
C18 C19 C20 C15 178(2) . .
N3 C15 C20 N4 2(3) . .
C14 C15 C20 N4 -177(2) . .
N3 C15 C20 C19 -171(2) . .
C14 C15 C20 C19 11(4) . .
N1 Ni1 N5 C25 101.0(14) . .
N6 Ni1 N5 C25 8.5(13) . .
N3 Ni1 N5 C25 -167.1(13) . .
N2 Ni1 N5 C25 30(4) . .
N4 Ni1 N5 C25 -88.1(13) . .
N1 Ni1 N5 C21 -83.1(15) . .
N6 Ni1 N5 C21 -175.5(16) . .
N3 Ni1 N5 C21 8.9(15) . .
N2 Ni1 N5 C21 -154(3) . .
N4 Ni1 N5 C21 87.9(15) . .
C25 N5 C21 C22 8(3) . .
Ni1 N5 C21 C22 -167.9(16) . .
N5 C21 C22 C23 -4(3) . .
C21 C22 C23 C24 -2(4) . .
C22 C23 C24 C25 4(5) . .
C21 N5 C25 C30 174.3(18) . .
Ni1 N5 C25 C30 -9(2) . .
C21 N5 C25 C24 -6(3) . .
Ni1 N5 C25 C24 170.6(17) . .
C23 C24 C25 N5 -1(4) . .
C23 C24 C25 C30 180(3) . .
C30 N6 C26 C27 4(3) . .
Ni1 N6 C26 C27 -177.8(14) . .
N6 C26 C27 C28 1(3) . .
C26 C27 C28 C29 -7(4) . .
C27 C28 C29 C30 8(4) . .
N5 C25 C30 N6 4(3) . .
C24 C25 C30 N6 -176(2) . .
N5 C25 C30 C29 -171(2) . .
C24 C25 C30 C29 9(4) . .
C26 N6 C30 C25 -178.3(19) . .
Ni1 N6 C30 C25 3(2) . .
C26 N6 C30 C29 -3(3) . .
Ni1 N6 C30 C29 178.8(16) . .
C28 C29 C30 C25 171(3) . .
C28 C29 C30 N6 -4(4) . .
C35 N7 C31 C32 -6(4) . .
Ni2 N7 C31 C32 174(2) . .
N7 C31 C32 C33 6(4) . .
C31 C32 C33 C34 -5(3) . .
C32 C33 C34 C35 9(4) . .
C33 C34 C35 C40 174(3) . .
C33 C34 C35 N7 -10(4) . .
C31 N7 C35 C34 7(3) . .
Ni2 N7 C35 C34 -173.4(16) . .
C31 N7 C35 C40 -176(2) . .
Ni2 N7 C35 C40 3(2) . .
C40 N8 C36 C37 4(3) . .
Ni2 N8 C36 C37 -178.7(17) . .
N8 C36 C37 C38 -14(4) . .
C36 C37 C38 C39 21(5) . .
C37 C38 C39 C40 -18(4) . .
C36 N8 C40 C39 -4(3) . .
Ni2 N8 C40 C39 179.0(17) . .
C36 N8 C40 C35 -177.3(19) . .
Ni2 N8 C40 C35 5(3) . .
C38 C39 C40 N8 11(4) . .
C38 C39 C40 C35 -176(2) . .
C34 C35 C40 N8 171(2) . .
N7 C35 C40 N8 -6(3) . .
C34 C35 C40 C39 -3(4) . .
N7 C35 C40 C39 -179(2) . .
N12 Ni2 N9 C41 131(5) . .
N7 Ni2 N9 C41 3(2) . .
N11 Ni2 N9 C41 97(2) . .
N8 Ni2 N9 C41 -76(2) . .
N10 Ni2 N9 C41 -172(2) . .
N12 Ni2 N9 C45 -60(6) . .
N7 Ni2 N9 C45 172.5(17) . .
N11 Ni2 N9 C45 -93.7(17) . .
N8 Ni2 N9 C45 93.3(17) . .
N10 Ni2 N9 C45 -2.9(17) . .
C45 N9 C41 C42 -3(4) . .
Ni2 N9 C41 C42 167(2) . .
N9 C41 C42 C43 3(5) . .
C41 C42 C43 C44 1(5) . .
C42 C43 C44 C45 -6(5) . .
C43 C44 C45 N9 6(4) . .
C43 C44 C45 C50 -175(3) . .
C41 N9 C45 C44 -2(4) . .
Ni2 N9 C45 C44 -174(2) . .
C41 N9 C45 C50 179(2) . .
Ni2 N9 C45 C50 7(3) . .
C50 N10 C46 C47 12(4) . .
Ni2 N10 C46 C47 -179(2) . .
N10 C46 C47 C48 -20(6) . .
C46 C47 C48 C49 17(7) . .
C47 C48 C49 C50 -5(6) . .
C46 N10 C50 C49 -2(5) . .
Ni2 N10 C50 C49 -172(3) . .
C46 N10 C50 C45 178(3) . .
Ni2 N10 C50 C45 8(3) . .
C48 C49 C50 N10 -3(4) . .
C48 C49 C50 C45 177(2) . .
C44 C45 C50 N10 171(3) . .
N9 C45 C50 N10 -10(3) . .
C44 C45 C50 C49 -9(4) . .
N9 C45 C50 C49 170(2) . .
N12 Ni2 N11 C51 -180(2) . .
N7 Ni2 N11 C51 92(2) . .
N9 Ni2 N11 C51 -5(2) . .
N8 Ni2 N11 C51 135(4) . .
N10 Ni2 N11 C51 -89(2) . .
N12 Ni2 N11 C55 5.8(16) . .
N7 Ni2 N11 C55 -82.6(16) . .
N9 Ni2 N11 C55 -179.8(16) . .
N8 Ni2 N11 C55 -40(5) . .
N10 Ni2 N11 C55 96.8(16) . .
C55 N11 C51 C52 5(3) . .
Ni2 N11 C51 C52 -169.8(17) . .
N11 C51 C52 C53 1(4) . .
C51 C52 C53 C54 -3(4) . .
C52 C53 C54 C55 -1(4) . .
C53 C54 C55 N11 8(4) . .
C53 C54 C55 C60 173(3) . .
C51 N11 C55 C54 -10(4) . .
Ni2 N11 C55 C54 165(2) . .
C51 N11 C55 C60 -177(2) . .
Ni2 N11 C55 C60 -1(2) . .
N7 Ni2 N12 C60 83(2) . .
N11 Ni2 N12 C60 -10(2) . .
N9 Ni2 N12 C60 -45(6) . .
N8 Ni2 N12 C60 162(2) . .
N10 Ni2 N12 C60 -101(2) . .
N7 Ni2 N12 C56 -95.1(17) . .
N11 Ni2 N12 C56 171.5(18) . .
N9 Ni2 N12 C56 137(5) . .
N8 Ni2 N12 C56 -16.3(17) . .
N10 Ni2 N12 C56 80.4(17) . .
C60 N12 C56 C57 3(2) . .
Ni2 N12 C56 C57 -178.9(19) . .
N12 C56 C57 C58 3(2) . .
C56 C57 C58 C59 -16(6) . .
C57 C58 C59 C60 17(6) . .
C56 N12 C60 C55 -168(2) . .
Ni2 N12 C60 C55 13(4) . .
C56 N12 C60 C59 -1(5) . .
Ni2 N12 C60 C59 -180(3) . .
C54 C55 C60 N12 -175(3) . .
N11 C55 C60 N12 -7(3) . .
C54 C55 C60 C59 14(4) . .
N11 C55 C60 C59 -178(2) . .
C58 C59 C60 N12 -5(5) . .
C58 C59 C60 C55 163(3) . .
C65 N13 C61 C62 3(4) . .
Ni3 N13 C61 C62 -176(2) . .
N13 C61 C62 C63 -1(4) . .
C61 C62 C63 C64 5(4) . .
C62 C63 C64 C65 -9(4) . .
C61 N13 C65 C64 -7(3) . .
Ni3 N13 C65 C64 172.2(16) . .
C61 N13 C65 C70 -180(2) . .
Ni3 N13 C65 C70 -1(3) . .
C63 C64 C65 N13 10(3) . .
C63 C64 C65 C70 -178(2) . .
C70 N14 C66 C67 11(3) . .
Ni3 N14 C66 C67 179.9(17) . .
N14 C66 C67 C68 -8(4) . .
C66 C67 C68 C69 1(4) . .
C67 C68 C69 C70 2(4) . .
C68 C69 C70 N14 2(4) . .
C68 C69 C70 C65 174(2) . .
C66 N14 C70 C69 -8(3) . .
Ni3 N14 C70 C69 -178.5(18) . .
C66 N14 C70 C65 178.2(17) . .
Ni3 N14 C70 C65 8(2) . .
N13 C65 C70 C69 -178(2) . .
C64 C65 C70 C69 9(3) . .
N13 C65 C70 N14 -5(3) . .
C64 C65 C70 N14 -177.9(18) . .
N13 Ni3 N15 C75 171.8(19) . .
N14 Ni3 N15 C75 91.1(19) . .
N18 Ni3 N15 C75 -35(6) . .
N17 Ni3 N15 C75 -92.8(19) . .
N16 Ni3 N15 C75 -4.3(18) . .
N13 Ni3 N15 C71 3(2) . .
N14 Ni3 N15 C71 -78(2) . .
N18 Ni3 N15 C71 155(4) . .
N17 Ni3 N15 C71 98(2) . .
N16 Ni3 N15 C71 -174(2) . .
C75 N15 C71 C72 0(4) . .
Ni3 N15 C71 C72 170(2) . .
N15 C71 C72 C73 0(4) . .
C71 C72 C73 C74 4(5) . .
C72 C73 C74 C75 -7(5) . .
C71 N15 C75 C74 -5(4) . .
Ni3 N15 C75 C74 -175(2) . .
C71 N15 C75 C80 175(2) . .
Ni3 N15 C75 C80 4(3) . .
C73 C74 C75 N15 8(5) . .
C73 C74 C75 C80 -172(3) . .
C80 N16 C76 C77 -3(4) . .
Ni3 N16 C76 C77 178.2(19) . .
N16 C76 C77 C78 8(4) . .
C76 C77 C78 C79 -2(4) . .
C77 C78 C79 C80 -7(3) . .
C76 N16 C80 C79 -8(4) . .
Ni3 N16 C80 C79 171(2) . .
C76 N16 C80 C75 178(2) . .
Ni3 N16 C80 C75 -3(3) . .
C78 C79 C80 N16 13(4) . .
C78 C79 C80 C75 -174(2) . .
N15 C75 C80 N16 -1(3) . .
C74 C75 C80 N16 179(2) . .
N15 C75 C80 C79 -174(2) . .
C74 C75 C80 C79 5(4) . .
C85 N17 C81 C82 -3(3) . .
Ni3 N17 C81 C82 167.2(16) . .
N17 C81 C82 C83 1(3) . .
C81 C82 C83 C84 -3(3) . .
C82 C83 C84 C85 7(4) . .
C83 C84 C85 C90 168(2) . .
C83 C84 C85 N17 -9(3) . .
C81 N17 C85 C84 7(3) . .
Ni3 N17 C85 C84 -164.3(17) . .
C81 N17 C85 C90 -171(2) . .
Ni3 N17 C85 C90 18(2) . .
C90 N18 C86 C87 6(3) . .
Ni3 N18 C86 C87 168.7(14) . .
N18 C86 C87 C88 -8(3) . .
C86 C87 C88 C89 7(4) . .
C87 C88 C89 C90 -4(4) . .
C88 C89 C90 C85 180(2) . .
C88 C89 C90 N18 3(3) . .
C84 C85 C90 C89 -16(4) . .
N17 C85 C90 C89 162(2) . .
C84 C85 C90 N18 161(2) . .
N17 C85 C90 N18 -22(3) . .
C86 N18 C90 C89 -4(3) . .
Ni3 N18 C90 C89 -168.8(15) . .
C86 N18 C90 C85 178.6(18) . .
Ni3 N18 C90 C85 14(2) . .
C95 N19 C91 C92 5(3) . .
Ni4 N19 C91 C92 -172.4(18) . .
N19 C91 C92 C93 -8(4) . .
C91 C92 C93 C94 4(4) . .
C92 C93 C94 C95 3(4) . .
C91 N19 C95 C94 2(3) . .
Ni4 N19 C95 C94 -179.9(16) . .
C91 N19 C95 C100 172.2(19) . 2_656
Ni4 N19 C95 C100 -10(2) . 2_656
C93 C94 C95 N19 -6(4) . .
C93 C94 C95 C100 -175(2) . 2_656
N20 Ni4 N20 C96 89.0(17) 2_656 .
N21 Ni4 N20 C96 -93(6) 2_656 .
N21 Ni4 N20 C96 -90.8(17) . .
N19 Ni4 N20 C96 11.6(18) . .
N19 Ni4 N20 C96 -176.4(18) 2_656 .
N20 Ni4 N20 C100 -84.5(16) 2_656 .
N21 Ni4 N20 C100 94(6) 2_656 .
N21 Ni4 N20 C100 95.7(16) . .
N19 Ni4 N20 C100 -161.9(16) . .
N19 Ni4 N20 C100 10.1(16) 2_656 .
C100 N20 C96 C97 -1(3) . .
Ni4 N20 C96 C97 -174.4(17) . .
N20 C96 C97 C98 -3(4) . .
C96 C97 C98 C99 -1(4) . .
C97 C98 C99 C100 10(5) . .
C98 C99 C100 N20 -14(4) . .
C98 C99 C100 C95 -169(3) . 2_656
C96 N20 C100 C99 10(3) . .
Ni4 N20 C100 C99 -176(2) . .
C96 N20 C100 C95 168.5(18) . 2_656
Ni4 N20 C100 C95 -18(2) . 2_656
C105 N21 C101 C102 -4(3) . .
Ni4 N21 C101 C102 -162.2(14) . .
N21 C101 C102 C103 2(3) . .
C101 C102 C103 C104 -4(4) . .
C102 C103 C104 C105 7(4) . .
C103 C104 C105 N21 -9(4) . .
C103 C104 C105 C105 179(3) . 2_656
C101 N21 C105 C104 8(3) . .
Ni4 N21 C105 C104 168.8(19) . .
C101 N21 C105 C105 -179(2) . 2_656
Ni4 N21 C105 C105 -19(3) . 2_656
O1 C116 C117 N24 -73(2) . .
C110 N22 C106 C107 16(4) . .
N22 C106 C107 C108 -20(6) . .
C106 C107 C108 C109 13(6) . .
C107 C108 C109 C110 -3(5) . .
C108 C109 C110 C115 -166(3) . .
C108 C109 C110 N22 2(5) . .
C106 N22 C110 C109 -8(4) . .
C106 N22 C110 C115 161(3) . .
C115 N23 C111 C112 -9(5) . .
N23 C111 C112 C113 5(6) . .
C111 C112 C113 C114 7(5) . .
C112 C113 C114 C115 -15(6) . .
C113 C114 C115 C110 -169(3) . .
C113 C114 C115 N23 11(6) . .
C109 C110 C115 C114 1(5) . .
N22 C110 C115 C114 -168(3) . .
C109 C110 C115 N23 -178(3) . .
N22 C110 C115 N23 12(5) . .
C111 N23 C115 C114 1(5) . .
C111 N23 C115 C110 -179(3) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.004 0.006 0.000 6829.5 296.1
2 0.000 0.732 0.500 517.3 56.8
3 0.061 0.936 0.718 25.8 5.0
4 0.500 0.232 0.500 517.3 56.8
5 0.140 0.889 0.672 8.9 0.8
6 0.361 0.389 0.328 9.0 1.1
7 0.440 0.437 0.281 25.9 5.2
8 0.561 0.436 0.718 25.8 5.0
9 0.640 0.389 0.672 8.9 0.8
10 0.861 0.889 0.328 9.0 1.1
11 0.940 0.937 0.281 25.9 5.2
